9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile

C46H32N4 — CID 167280939

IUPAC9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile
SMILESN#CCc1ccc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)cc1C1=C(n2c3ccccc3c3cc(C#N)ccc32)C=CCC=C1
InChIInChI=1S/C46H32N4/c47-26-25-32-22-23-34(33-11-10-12-35(28-33)49-42-18-7-4-14-36(42)37-15-5-8-19-43(37)49)29-40(32)38-13-2-1-3-17-44(38)50-45-20-9-6-16-39(45)41-27-31(30-48)21-24-46(41)50/h2-7,9-18,20-24,27-29H,1,8,19,25H2
InChIKeyRDTZZGNZOXHCPF-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.19
Rot. Bonds5

About 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile

9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile (PubChem CID 167280939) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile
PubChem CID167280939
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile
SMILESN#CCc1ccc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)cc1C1=C(n2c3ccccc3c3cc(C#N)ccc32)C=CCC=C1
InChIInChI=1S/C46H32N4/c47-26-25-32-22-23-34(33-11-10-12-35(28-33)49-42-18-7-4-14-36(42)37-15-5-8-19-43(37)49)29-40(32)38-13-2-1-3-17-44(38)50-45-20-9-6-16-39(45)41-27-31(30-48)21-24-46(41)50/h2-7,9-18,20-24,27-29H,1,8,19,25H2
InChIKeyRDTZZGNZOXHCPF-UHFFFAOYSA-N
XLogP11.19
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole
CID 163941153
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
CID 167280509
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155086189
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
5-[2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 163927209
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
3-[11-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenylindolo[2,3-a]carbazol-2-yl]-11-[3-(1,2-dihydrocarbazol-9-yl)phenyl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 170317164

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile (CID 167280939) is 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile is N#CCc1ccc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)cc1C1=C(n2c3ccccc3c3cc(C#N)ccc32)C=CCC=C1.
What is the InChIKey of 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile?
The InChIKey is RDTZZGNZOXHCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c47-26-25-32-22-23-34(33-11-10-12-35(28-33)49-42-18-7-4-14-36(42)37-15-5-8-19-43(37)49)29-40(32)38-13-2-1-3-17-44(38)50-45-20-9-6-16-39(45)41-27-31(30-48)21-24-46(41)50/h2-7,9-18,20-24,27-29H,1,8,19,25H2.
What are the key properties of 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile?
9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile has a molecular weight of 640.79 g/mol, XLogP of 11.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(cyanomethyl)-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 167280939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).