3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole

C46H30S2 — CID 126653606

IUPAC3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole
SMILESc1ccc(-c2ccc(-c3sc4cc5c(-c6ccccc6)c(-c6ccc(-c7ccccc7)cc6)sc5cc4c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C46H30S2/c1-5-13-31(14-6-1)33-21-25-37(26-22-33)45-43(35-17-9-3-10-18-35)39-29-42-40(30-41(39)47-45)44(36-19-11-4-12-20-36)46(48-42)38-27-23-34(24-28-38)32-15-7-2-8-16-32/h1-30H
InChIKeyFUNUGSRYFFORCU-UHFFFAOYSA-N
MW646.88 g/mol
LogP14.12
Rot. Bonds6

About 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole

3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole (PubChem CID 126653606) has the molecular formula C46H30S2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole
PubChem CID126653606
Molecular FormulaC46H30S2
Molecular Weight646.88 g/mol
Exact Mass646.18
IUPAC Name3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole
SMILESc1ccc(-c2ccc(-c3sc4cc5c(-c6ccccc6)c(-c6ccc(-c7ccccc7)cc6)sc5cc4c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C46H30S2/c1-5-13-31(14-6-1)33-21-25-37(26-22-33)45-43(35-17-9-3-10-18-35)39-29-42-40(30-41(39)47-45)44(36-19-11-4-12-20-36)46(48-42)38-27-23-34(24-28-38)32-15-7-2-8-16-32/h1-30H
InChIKeyFUNUGSRYFFORCU-UHFFFAOYSA-N
XLogP14.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole (CID 126653606) is 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole is c1ccc(-c2ccc(-c3sc4cc5c(-c6ccccc6)c(-c6ccc(-c7ccccc7)cc6)sc5cc4c3-c3ccccc3)cc2)cc1.
What is the InChIKey of 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole?
The InChIKey is FUNUGSRYFFORCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30S2/c1-5-13-31(14-6-1)33-21-25-37(26-22-33)45-43(35-17-9-3-10-18-35)39-29-42-40(30-41(39)47-45)44(36-19-11-4-12-20-36)46(48-42)38-27-23-34(24-28-38)32-15-7-2-8-16-32/h1-30H.
What are the key properties of 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole?
3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole has a molecular weight of 646.88 g/mol, XLogP of 14.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 126653606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).