5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile

C29H17N3S — CID 118397898

IUPAC5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc(-c3ccc4c(c3)sc3cc(-c5ccccc5)ccc34)n2)c1
InChIInChI=1S/C29H17N3S/c30-16-19-13-23(18-31-17-19)27-8-4-7-26(32-27)22-10-12-25-24-11-9-21(20-5-2-1-3-6-20)14-28(24)33-29(25)15-22/h1-15,17-18H
InChIKeyWJEJIXXGPRUGJF-UHFFFAOYSA-N
MW439.54 g/mol
LogP7.72
Rot. Bonds3

About 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile

5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 118397898) has the molecular formula C29H17N3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
PubChem CID118397898
Molecular FormulaC29H17N3S
Molecular Weight439.54 g/mol
Exact Mass439.11
IUPAC Name5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc(-c3ccc4c(c3)sc3cc(-c5ccccc5)ccc34)n2)c1
InChIInChI=1S/C29H17N3S/c30-16-19-13-23(18-31-17-19)27-8-4-7-26(32-27)22-10-12-25-24-11-9-21(20-5-2-1-3-6-20)14-28(24)33-29(25)15-22/h1-15,17-18H
InChIKeyWJEJIXXGPRUGJF-UHFFFAOYSA-N
XLogP7.72
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-dibenzothiophen-3-yl-2-pyridinyl)pyridine-3-carbonitrile
CID 118397385
5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 118397758
5-[6-(7,9-diphenylcarbazol-2-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397427
5-[4-(8-phenyldibenzothiophen-2-yl)phenyl]pyridine-3-carbonitrile
CID 118397183
2-(5-dibenzothiophen-2-yl-2-pyridinyl)pyridine-4-carbonitrile;4-(6-dibenzothiophen-2-yl-2-pyridinyl)pyridine-2-carbonitrile;5-(6-dibenzothiophen-2-yl-2-pyridinyl)pyridine-3-carbonitrile;2-(8-phenyldibenzothiophen-2-yl)pyridine-4-carbonitrile
CID 162201404
5-[4-[7-[4-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-3-yl]phenyl]pyridine-3-carbonitrile
CID 140769091
5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 118397708
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
CID 171422051
5-[6-(7,7,9-triphenylbenzo[c]fluoren-5-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118398141
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118397775
5-(6-fluoro-2-pyridinyl)pyridine-3-carbonitrile
CID 71303551

Frequently Asked Questions

What is the IUPAC name of 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile (CID 118397898) is 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc(-c3ccc4c(c3)sc3cc(-c5ccccc5)ccc34)n2)c1.
What is the InChIKey of 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is WJEJIXXGPRUGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3S/c30-16-19-13-23(18-31-17-19)27-8-4-7-26(32-27)22-10-12-25-24-11-9-21(20-5-2-1-3-6-20)14-28(24)33-29(25)15-22/h1-15,17-18H.
What are the key properties of 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile?
5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).