tin(IV) chlorin e6

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Basic information

CAS: 128835-29-0
Standard SMILES: C=CC1=C(C)C2=CC3=NC(=C(CC(=O)[O-])C4=NC(=C(C)C4=C([O-])[O-])C=c4[n-]c(c(C)c4CC)=CC1=N2)C(CCC(=O)[O-])C3C.[H+].[Sn+4]
InChIKey: FNPOHMCPKIQLBU-UHFFFAOYSA-J
Molecular formula: C34H32N4O6Sn
Average molar mass: 711.3 g/mol
Monoisotopic mass: 712.134387

Overview

structure given in first source

Names & identifiers

Preferred name: tin(IV) chlorin e6
IUPAC: 3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;hydron;tin(4+)
English name: tin(IV) chlorin e6
Molecular formula: C34H32N4O6Sn
Molecular weight: 711.35108

Names & synonyms

Tin(IV) chlorin e6SnCe6128835-29-0RefChem:190058SCHEMBL29371872(SP-4-2-(2S-trans))-(18-Carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-21H,23H-porphine-2-propanoato(5-)-N21,N22,N23,N24)stannate(1-) hydrogen3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate;hydron;tin(4+)Stannate(1-), (18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-21H,23H-porphine-2-propanoato(5-)-N21,N22,N23,N24)-, hydrogen, (SP-4-2-(2S-trans))-

Database identifiers

CAS: 128835-29-0
PubChem CID: 164259

Properties

Computed structural properties

Topological polar surface area: 164 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 45
Formal charge: 0
Complexity: 1,750

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Compound notes

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