3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile

C29H21N5 — CID 166777800

IUPAC3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3c(c4ccncc42)CCC=C3)cc(-n2c3c(c4ccccc42)CCN=C3)c1
InChIInChI=1S/C29H21N5/c30-16-19-13-20(33-26-7-3-1-5-22(26)24-9-11-31-17-28(24)33)15-21(14-19)34-27-8-4-2-6-23(27)25-10-12-32-18-29(25)34/h1,3-5,7-8,10,12-15,17-18H,2,6,9,11H2
InChIKeyRCLNFPLIJVAIKO-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.78
Rot. Bonds2

About 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile

3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile (PubChem CID 166777800) has the molecular formula C29H21N5 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile
PubChem CID166777800
Molecular FormulaC29H21N5
Molecular Weight439.52 g/mol
Exact Mass439.18
IUPAC Name3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3c(c4ccncc42)CCC=C3)cc(-n2c3c(c4ccccc42)CCN=C3)c1
InChIInChI=1S/C29H21N5/c30-16-19-13-20(33-26-7-3-1-5-22(26)24-9-11-31-17-28(24)33)15-21(14-19)34-27-8-4-2-6-23(27)25-10-12-32-18-29(25)34/h1,3-5,7-8,10,12-15,17-18H,2,6,9,11H2
InChIKeyRCLNFPLIJVAIKO-UHFFFAOYSA-N
XLogP5.78
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944
4-(3,4-dihydropyrido[3,4-b]indol-9-yl)-N-phenyl-N-(4-pyrido[3,4-b]indol-9-ylphenyl)aniline
CID 163433330
2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962
4,6-di(carbazol-9-yl)-2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146580320
9-(3-cyano-5-pyrido[3,4-b]indol-9-ylphenyl)pyrido[3,4-b]indole-3-carbonitrile
CID 174122625
3-pyrido[2,3-b]indol-9-yl-5-pyrido[3,4-b]indol-9-ylbenzonitrile
CID 176628062
3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163851325
5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 145186417
3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 142533853
9-[3-(1,3,5-triazin-2-yl)phenyl]-3,4-dihydrocarbazole
CID 175358566
3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163484812
4-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzene-1,3-dicarbonitrile
CID 166727336

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile?
The IUPAC name of 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile (CID 166777800) is 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile.
What is the SMILES notation for 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile?
The canonical SMILES for 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile is N#Cc1cc(-n2c3c(c4ccncc42)CCC=C3)cc(-n2c3c(c4ccccc42)CCN=C3)c1.
What is the InChIKey of 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile?
The InChIKey is RCLNFPLIJVAIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5/c30-16-19-13-20(33-26-7-3-1-5-22(26)24-9-11-31-17-28(24)33)15-21(14-19)34-27-8-4-2-6-23(27)25-10-12-32-18-29(25)34/h1,3-5,7-8,10,12-15,17-18H,2,6,9,11H2.
What are the key properties of 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile?
3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile has a molecular weight of 439.52 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydropyrido[3,4-b]indol-9-yl)-5-(5,6-dihydropyrido[3,4-b]indol-9-yl)benzonitrile is sourced from PubChem (CID 166777800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).