3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

C36H21N3S — CID 146543871

IUPAC3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1cccc(-c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)c1
InChIInChI=1S/C36H21N3S/c37-22-31-27(14-7-19-38-31)25-10-5-8-23(20-25)24-9-6-11-26(21-24)39-32-15-3-1-13-30(32)35-33(39)18-17-29-28-12-2-4-16-34(28)40-36(29)35/h1-21H
InChIKeyLXATYGJAADPZEZ-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.75
Rot. Bonds3

About 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (PubChem CID 146543871) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
PubChem CID146543871
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1cccc(-c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)c1
InChIInChI=1S/C36H21N3S/c37-22-31-27(14-7-19-38-31)25-10-5-8-23(20-25)24-9-6-11-26(21-24)39-32-15-3-1-13-30(32)35-33(39)18-17-29-28-12-2-4-16-34(28)40-36(29)35/h1-21H
InChIKeyLXATYGJAADPZEZ-UHFFFAOYSA-N
XLogP9.75
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543016
9-[3-(3-carbazol-9-ylphenyl)phenyl]-20-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 139575247
5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543874
9-[3-[3-(20-thia-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575307
5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118939041
6-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]pyrido[2,3-b]indole
CID 70847781
3-[3-[3-(12,12-dimethyl-[1]benzosilolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 153487902
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(6-pyrido[2,3-b]indol-9-ylpyrido[2,3-b]indol-9-yl)pyrido[2,3-b]indole
CID 70847801
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922299
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (CID 146543871) is 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is N#Cc1ncccc1-c1cccc(-c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)c1.
What is the InChIKey of 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?
The InChIKey is LXATYGJAADPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c37-22-31-27(14-7-19-38-31)25-10-5-8-23(20-25)24-9-6-11-26(21-24)39-32-15-3-1-13-30(32)35-33(39)18-17-29-28-12-2-4-16-34(28)40-36(29)35/h1-21H.
What are the key properties of 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?
3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 527.65 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 146543871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).