3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile

C42H25N3S — CID 140922299

IUPAC3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)c1
InChIInChI=1S/C42H25N3S/c43-26-27-10-8-13-29(22-27)30-23-31(37-17-9-16-36(44-37)28-11-2-1-3-12-28)25-32(24-30)45-38-18-6-4-15-35(38)41-39(45)21-20-34-33-14-5-7-19-40(33)46-42(34)41/h1-25H
InChIKeyVKNKZZZARNDLAK-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.42
Rot. Bonds4

About 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile

3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile (PubChem CID 140922299) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
PubChem CID140922299
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)c1
InChIInChI=1S/C42H25N3S/c43-26-27-10-8-13-29(22-27)30-23-31(37-17-9-16-36(44-37)28-11-2-1-3-12-28)25-32(24-30)45-38-18-6-4-15-35(38)41-39(45)21-20-34-33-14-5-7-19-40(33)46-42(34)41/h1-25H
InChIKeyVKNKZZZARNDLAK-UHFFFAOYSA-N
XLogP11.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 159027276
5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 140922167
3-[6-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-2-pyridinyl]benzonitrile
CID 126610495
3-[3-(2-naphthalen-2-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922166
3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656610
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664858
9-[3-[6-(3-cyanophenyl)-2-pyridinyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 126610498
9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122465993
5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543874
5-[3-[2-dibenzothiophen-1-yl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154571
3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543871
3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2-dibenzofuran-4-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2-dibenzothiophen-4-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 159560310

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile (CID 140922299) is 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)c1.
What is the InChIKey of 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
The InChIKey is VKNKZZZARNDLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c43-26-27-10-8-13-29(22-27)30-23-31(37-17-9-16-36(44-37)28-11-2-1-3-12-28)25-32(24-30)45-38-18-6-4-15-35(38)41-39(45)21-20-34-33-14-5-7-19-40(33)46-42(34)41/h1-25H.
What are the key properties of 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile has a molecular weight of 603.75 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 140922299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).