4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C52H35N5 — CID 163748734

IUPAC4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESCc1c(-c2ccc3c(c2C)c2ccccc2n3-c2cc(C#N)cc(C#N)c2N2c3ccccc3C3C=CC=CC32)ccc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C52H35N5/c1-32-37(24-26-47-50(32)41-18-8-12-22-45(41)55(47)36-14-4-3-5-15-36)38-25-27-48-51(33(38)2)42-19-9-13-23-46(42)56(48)49-29-34(30-53)28-35(31-54)52(49)57-43-20-10-6-16-39(43)40-17-7-11-21-44(40)57/h3-29,39,43H,1-2H3
InChIKeyLODWFZDBVOONEW-UHFFFAOYSA-N
MW729.89 g/mol
LogP12.64
Rot. Bonds4

About 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 163748734) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
PubChem CID163748734
Molecular FormulaC52H35N5
Molecular Weight729.89 g/mol
Exact Mass729.29
IUPAC Name4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESCc1c(-c2ccc3c(c2C)c2ccccc2n3-c2cc(C#N)cc(C#N)c2N2c3ccccc3C3C=CC=CC32)ccc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C52H35N5/c1-32-37(24-26-47-50(32)41-18-8-12-22-45(41)55(47)36-14-4-3-5-15-36)38-25-27-48-51(33(38)2)42-19-9-13-23-46(42)56(48)49-29-34(30-53)28-35(31-54)52(49)57-43-20-10-6-16-39(43)40-17-7-11-21-44(40)57/h3-29,39,43H,1-2H3
InChIKeyLODWFZDBVOONEW-UHFFFAOYSA-N
XLogP12.64
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 87664499
12-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole
CID 123460055
3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699

Frequently Asked Questions

What is the IUPAC name of 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 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) is 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is Cc1c(-c2ccc3c(c2C)c2ccccc2n3-c2cc(C#N)cc(C#N)c2N2c3ccccc3C3C=CC=CC32)ccc2c1c1ccccc1n2-c1ccccc1.
What is the InChIKey of 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The InChIKey is LODWFZDBVOONEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-32-37(24-26-47-50(32)41-18-8-12-22-45(41)55(47)36-14-4-3-5-15-36)38-25-27-48-51(33(38)2)42-19-9-13-23-46(42)56(48)49-29-34(30-53)28-35(31-54)52(49)57-43-20-10-6-16-39(43)40-17-7-11-21-44(40)57/h3-29,39,43H,1-2H3.
What are the key properties of 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 729.89 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a,9a-dihydrocarbazol-9-yl)-5-[4-methyl-3-(4-methyl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 163748734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).