Basic information
- CAS
63042-50-2- Standard SMILES
Cc1c2ccc3ccccc3c2c(C)c2c1sc1ccccc12- InChIKey
QQYDDCSYISGRES-UHFFFAOYSA-N- Molecular formula
- C22H16S
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.09727168
Names & identifiers
- Preferred name
- BENZO(b)PHENANTHRO(3,2-d)THIOPHENE, 7,13-DIMETHYL-
- IUPAC
- 2,12-dimethyl-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
- English name
- 7,13-Dimethylbenzo[b]phenanthro[3,2-d]thiophene
- Molecular formula
- C22H16S
- Molecular weight
- 312.43
Names & synonyms
63042-50-2BENZO(b)PHENANTHRO(3,2-d)THIOPHENE, 7,13-DIMETHYL-7,13-Dimethylbenzo(b)phenanthro(3,2-d)thiophene7,13-Dimethylbenzo[b]phenanthro[3,2-d]thiopheneBRN 00295474,9-Dimethyl-2,3,5,6-dibenzothiophenthrene4-17-00-00770 (Beilstein Handbook Reference)DTXSID50212373DB-219927Benzo[b]phenanthro[3,2-d]thiophene, 7,13-dimethyl- (6CI,9CI)
Database identifiers
- CAS
63042-50-2- PubChem CID
- 44381
- DTXSID
DTXSID50212373- Nikkaji
- J132.043B
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Boiling point
- 412.35 °C · 412.35°C (rough estimate)
- Density
- 1.1966 · 1.1966 (rough estimate)
- refractive index
- 1.617 · 1.6170 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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