2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole

C31H22N2S — CID 163965427

IUPAC2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole
SMILESC1=CC2Sc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc3C2C=C1
InChIInChI=1S/C31H22N2S/c1-2-9-23(10-3-1)33-28-15-6-5-14-27(28)32-31(33)22-19-17-21(18-20-22)24-12-8-13-26-25-11-4-7-16-29(25)34-30(24)26/h1-20,25,29H
InChIKeySLHABVOVTIJWGV-UHFFFAOYSA-N
MW454.60 g/mol
LogP8.04
Rot. Bonds3

About 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole

2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 163965427) has the molecular formula C31H22N2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole
PubChem CID163965427
Molecular FormulaC31H22N2S
Molecular Weight454.60 g/mol
Exact Mass454.15
IUPAC Name2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole
SMILESC1=CC2Sc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc3C2C=C1
InChIInChI=1S/C31H22N2S/c1-2-9-23(10-3-1)33-28-15-6-5-14-27(28)32-31(33)22-19-17-21(18-20-22)24-12-8-13-26-25-11-4-7-16-29(25)34-30(24)26/h1-20,25,29H
InChIKeySLHABVOVTIJWGV-UHFFFAOYSA-N
XLogP8.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[9-[2-(5a,9a-dihydrodibenzothiophen-4-yl)benzimidazol-1-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 145202852
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-[4-[4-(9H-fluoren-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 58057290
1-phenyl-2-(2-phenylphenyl)benzimidazole
CID 139044287
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563
2-[2,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 141061579
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070
5,8-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoxaline
CID 138705119
1-phenyl-2-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]fluoranthen-6-yl]phenyl]benzimidazole
CID 141395462
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 58037872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole (CID 163965427) is 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole is C1=CC2Sc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc3C2C=C1.
What is the InChIKey of 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is SLHABVOVTIJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2S/c1-2-9-23(10-3-1)33-28-15-6-5-14-27(28)32-31(33)22-19-17-21(18-20-22)24-12-8-13-26-25-11-4-7-16-29(25)34-30(24)26/h1-20,25,29H.
What are the key properties of 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole?
2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 454.60 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 163965427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).