2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile

C43H31N3S — CID 155327321

IUPAC2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile
SMILESCC1C(c2ccccc2)=CCC(c2ccccc2)=NC1c1ccc(-c2nccc3sc4ccc(-c5ccccc5C#N)cc4c23)cc1
InChIInChI=1S/C43H31N3S/c1-28-35(29-10-4-2-5-11-29)21-22-38(30-12-6-3-7-13-30)46-42(28)31-16-18-32(19-17-31)43-41-37-26-33(36-15-9-8-14-34(36)27-44)20-23-39(37)47-40(41)24-25-45-43/h2-21,23-26,28,42H,22H2,1H3
InChIKeyQINPBGXMRNCENI-UHFFFAOYSA-N
MW621.81 g/mol
LogP11.31
Rot. Bonds5

About 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile

2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile (PubChem CID 155327321) has the molecular formula C43H31N3S and a molecular weight of 621.81 g/mol. Its IUPAC name is 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile
PubChem CID155327321
Molecular FormulaC43H31N3S
Molecular Weight621.81 g/mol
Exact Mass621.22
IUPAC Name2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile
SMILESCC1C(c2ccccc2)=CCC(c2ccccc2)=NC1c1ccc(-c2nccc3sc4ccc(-c5ccccc5C#N)cc4c23)cc1
InChIInChI=1S/C43H31N3S/c1-28-35(29-10-4-2-5-11-29)21-22-38(30-12-6-3-7-13-30)46-42(28)31-16-18-32(19-17-31)43-41-37-26-33(36-15-9-8-14-34(36)27-44)20-23-39(37)47-40(41)24-25-45-43/h2-21,23-26,28,42H,22H2,1H3
InChIKeyQINPBGXMRNCENI-UHFFFAOYSA-N
XLogP11.31
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-dibenzothiophen-4-yl-5-[1-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile
CID 155327110
2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile
CID 155327179
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine
CID 155327328
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170678790
8-dibenzothiophen-4-yl-1-(5-methyl-4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-c]pyridine
CID 155327248
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354734
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile?
The IUPAC name of 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile (CID 155327321) is 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile.
What is the SMILES notation for 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile?
The canonical SMILES for 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile is CC1C(c2ccccc2)=CCC(c2ccccc2)=NC1c1ccc(-c2nccc3sc4ccc(-c5ccccc5C#N)cc4c23)cc1.
What is the InChIKey of 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile?
The InChIKey is QINPBGXMRNCENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3S/c1-28-35(29-10-4-2-5-11-29)21-22-38(30-12-6-3-7-13-30)46-42(28)31-16-18-32(19-17-31)43-41-37-26-33(36-15-9-8-14-34(36)27-44)20-23-39(37)47-40(41)24-25-45-43/h2-21,23-26,28,42H,22H2,1H3.
What are the key properties of 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile?
2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile has a molecular weight of 621.81 g/mol, XLogP of 11.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methyl-4,7-diphenyl-3,6-dihydro-2H-azepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile is sourced from PubChem (CID 155327321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).