3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile

C44H31N5 — CID 167280840

IUPAC3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
SMILESCN1CC=C(N2c3ccccc3C3C=CC=CC32)C=C1c1cc(C#N)cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H31N5/c1-47-22-21-33(48-39-17-6-2-12-35(39)36-13-3-7-18-40(36)48)26-43(47)32-24-29(27-45)23-31(25-32)34-16-10-11-30(28-46)44(34)49-41-19-8-4-14-37(41)38-15-5-9-20-42(38)49/h2-21,23-26,35,39H,22H2,1H3
InChIKeyMKOIRUFKLCJMCS-UHFFFAOYSA-N
MW629.77 g/mol
LogP9.46
Rot. Bonds4

About 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile

3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile (PubChem CID 167280840) has the molecular formula C44H31N5 and a molecular weight of 629.77 g/mol. Its IUPAC name is 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
PubChem CID167280840
Molecular FormulaC44H31N5
Molecular Weight629.77 g/mol
Exact Mass629.26
IUPAC Name3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
SMILESCN1CC=C(N2c3ccccc3C3C=CC=CC32)C=C1c1cc(C#N)cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H31N5/c1-47-22-21-33(48-39-17-6-2-12-35(39)36-13-3-7-18-40(36)48)26-43(47)32-24-29(27-45)23-31(25-32)34-16-10-11-30(28-46)44(34)49-41-19-8-4-14-37(41)38-15-5-9-20-42(38)49/h2-21,23-26,35,39H,22H2,1H3
InChIKeyMKOIRUFKLCJMCS-UHFFFAOYSA-N
XLogP9.46
TPSA58.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-carbazol-9-yl-3-[3-cyano-5-[4-(1,2-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]phenyl]benzonitrile
CID 155086412
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[2-[3-(4-carbazol-9-ylphenyl)-5-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 155080619
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906
2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
CID 126596614
4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 163748734
5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292770
9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 163606188
2-carbazol-9-yl-3-(4-cyano-3-dibenzothiophen-2-ylphenyl)benzonitrile;3-(2-carbazol-9-ylphenyl)-5-dibenzothiophen-2-ylbenzonitrile;4-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile
CID 163585093

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
The IUPAC name of 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile (CID 167280840) is 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile.
What is the SMILES notation for 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
The canonical SMILES for 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile is CN1CC=C(N2c3ccccc3C3C=CC=CC32)C=C1c1cc(C#N)cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
The InChIKey is MKOIRUFKLCJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N5/c1-47-22-21-33(48-39-17-6-2-12-35(39)36-13-3-7-18-40(36)48)26-43(47)32-24-29(27-45)23-31(25-32)34-16-10-11-30(28-46)44(34)49-41-19-8-4-14-37(41)38-15-5-9-20-42(38)49/h2-21,23-26,35,39H,22H2,1H3.
What are the key properties of 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 629.77 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 167280840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).