4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile

C49H31NS — CID 147170995

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
SMILESN#Cc1c(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C49H31NS/c50-32-47-45(37-25-21-35(22-26-37)33-11-3-1-4-12-33)30-41(31-46(47)38-27-23-36(24-28-38)34-13-5-2-6-14-34)39-15-9-16-40(29-39)42-18-10-19-44-43-17-7-8-20-48(43)51-49(42)44/h1-31H
InChIKeyBXSBUIWCEZCNPL-UHFFFAOYSA-N
MW665.86 g/mol
LogP13.93
Rot. Bonds6

About 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile

4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile (PubChem CID 147170995) has the molecular formula C49H31NS and a molecular weight of 665.86 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
PubChem CID147170995
Molecular FormulaC49H31NS
Molecular Weight665.86 g/mol
Exact Mass665.22
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
SMILESN#Cc1c(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C49H31NS/c50-32-47-45(37-25-21-35(22-26-37)33-11-3-1-4-12-33)30-41(31-46(47)38-27-23-36(24-28-38)34-13-5-2-6-14-34)39-15-9-16-40(29-39)42-18-10-19-44-43-17-7-8-20-48(43)51-49(42)44/h1-31H
InChIKeyBXSBUIWCEZCNPL-UHFFFAOYSA-N
XLogP13.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile (CID 147170995) is 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile is N#Cc1c(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile?
The InChIKey is BXSBUIWCEZCNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS/c50-32-47-45(37-25-21-35(22-26-37)33-11-3-1-4-12-33)30-41(31-46(47)38-27-23-36(24-28-38)34-13-5-2-6-14-34)39-15-9-16-40(29-39)42-18-10-19-44-43-17-7-8-20-48(43)51-49(42)44/h1-31H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile?
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile has a molecular weight of 665.86 g/mol, XLogP of 13.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile is sourced from PubChem (CID 147170995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).