2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile

C38H28N2S — CID 163949671

IUPAC2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3C=Cc4sc5ccccc5c4C3)cc2)c1-n1c2c(c3c1C=CCC3)C=CCC=C2
InChIInChI=1S/C38H28N2S/c39-24-28-9-8-13-29(38(28)40-34-14-3-1-2-10-30(34)31-11-4-6-15-35(31)40)26-19-17-25(18-20-26)27-21-22-37-33(23-27)32-12-5-7-16-36(32)41-37/h2-3,5-10,12-22,27H,1,4,11,23H2
InChIKeyRYFHEQGTYHISSG-UHFFFAOYSA-N
MW544.72 g/mol
LogP9.97
Rot. Bonds3

About 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile

2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile (PubChem CID 163949671) has the molecular formula C38H28N2S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile
PubChem CID163949671
Molecular FormulaC38H28N2S
Molecular Weight544.72 g/mol
Exact Mass544.20
IUPAC Name2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3C=Cc4sc5ccccc5c4C3)cc2)c1-n1c2c(c3c1C=CCC3)C=CCC=C2
InChIInChI=1S/C38H28N2S/c39-24-28-9-8-13-29(38(28)40-34-14-3-1-2-10-30(34)31-11-4-6-15-35(31)40)26-19-17-25(18-20-26)27-21-22-37-33(23-27)32-12-5-7-16-36(32)41-37/h2-3,5-10,12-22,27H,1,4,11,23H2
InChIKeyRYFHEQGTYHISSG-UHFFFAOYSA-N
XLogP9.97
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile?
The IUPAC name of 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile (CID 163949671) is 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile?
The canonical SMILES for 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3C=Cc4sc5ccccc5c4C3)cc2)c1-n1c2c(c3c1C=CCC3)C=CCC=C2.
What is the InChIKey of 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile?
The InChIKey is RYFHEQGTYHISSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S/c39-24-28-9-8-13-29(38(28)40-34-14-3-1-2-10-30(34)31-11-4-6-15-35(31)40)26-19-17-25(18-20-26)27-21-22-37-33(23-27)32-12-5-7-16-36(32)41-37/h2-3,5-10,12-22,27H,1,4,11,23H2.
What are the key properties of 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile?
2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile has a molecular weight of 544.72 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dihydro-1H-cyclohepta[b]indol-5-yl)-3-[4-(1,2-dihydrodibenzothiophen-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 163949671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).