2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole

C60H38N4S2 — CID 134595234

IUPAC2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-c2c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)sc3c(-c3ccccc3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)sc23)cc1
InChIInChI=1S/C60H38N4S2/c1-5-17-41(18-6-1)55-47-37-53(39-29-33-43(34-30-39)59-61-49-25-13-15-27-51(49)63(59)45-21-9-3-10-22-45)66-58(47)56(42-19-7-2-8-20-42)48-38-54(65-57(48)55)40-31-35-44(36-32-40)60-62-50-26-14-16-28-52(50)64(60)46-23-11-4-12-24-46/h1-38H
InChIKeySYLRZDDAGXWHQO-UHFFFAOYSA-N
MW879.13 g/mol
LogP16.80
Rot. Bonds8

About 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole

2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 134595234) has the molecular formula C60H38N4S2 and a molecular weight of 879.13 g/mol. Its IUPAC name is 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole
PubChem CID134595234
Molecular FormulaC60H38N4S2
Molecular Weight879.13 g/mol
Exact Mass878.25
IUPAC Name2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-c2c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)sc3c(-c3ccccc3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)sc23)cc1
InChIInChI=1S/C60H38N4S2/c1-5-17-41(18-6-1)55-47-37-53(39-29-33-43(34-30-39)59-61-49-25-13-15-27-51(49)63(59)45-21-9-3-10-22-45)66-58(47)56(42-19-7-2-8-20-42)48-38-54(65-57(48)55)40-31-35-44(36-32-40)60-62-50-26-14-16-28-52(50)64(60)46-23-11-4-12-24-46/h1-38H
InChIKeySYLRZDDAGXWHQO-UHFFFAOYSA-N
XLogP16.80
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.13
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-phenyl-2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]benzimidazole
CID 58489449
1-phenyl-2-(5-phenylthiophen-2-yl)benzimidazole
CID 23527743
2-phenyl-1-[4-(11-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827456
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(10-methylphenanthren-9-yl)phenyl]-1-phenylbenzimidazole
CID 166656592
2-[4-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58037722
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
1-[9,10-diphenyl-6-(2-phenylbenzimidazol-1-yl)anthracen-2-yl]-2-phenylbenzimidazole
CID 58953790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole (CID 134595234) is 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole is c1ccc(-c2c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)sc3c(-c3ccccc3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)sc23)cc1.
What is the InChIKey of 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is SYLRZDDAGXWHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4S2/c1-5-17-41(18-6-1)55-47-37-53(39-29-33-43(34-30-39)59-61-49-25-13-15-27-51(49)63(59)45-21-9-3-10-22-45)66-58(47)56(42-19-7-2-8-20-42)48-38-54(65-57(48)55)40-31-35-44(36-32-40)60-62-50-26-14-16-28-52(50)64(60)46-23-11-4-12-24-46/h1-38H.
What are the key properties of 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 879.13 g/mol, XLogP of 16.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,8-diphenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-f][1]benzothiol-6-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 134595234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).