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

C39H24N4 — CID 122418402

IUPAC2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESCc1c(C#N)ccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
InChIInChI=1S/C39H24N4/c1-25-28(23-40)15-16-29(24-41)39(25)43-36-14-8-6-12-32(36)34-22-27(18-20-38(34)43)26-17-19-37-33(21-26)31-11-5-7-13-35(31)42(37)30-9-3-2-4-10-30/h2-22H,1H3
InChIKeyAYNGVSKVMYEELD-UHFFFAOYSA-N
MW548.65 g/mol
LogP9.60
Rot. Bonds3

About 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile

2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile (PubChem CID 122418402) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
PubChem CID122418402
Molecular FormulaC39H24N4
Molecular Weight548.65 g/mol
Exact Mass548.20
IUPAC Name2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESCc1c(C#N)ccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
InChIInChI=1S/C39H24N4/c1-25-28(23-40)15-16-29(24-41)39(25)43-36-14-8-6-12-32(36)34-22-27(18-20-38(34)43)26-17-19-37-33(21-26)31-11-5-7-13-35(31)42(37)30-9-3-2-4-10-30/h2-22H,1H3
InChIKeyAYNGVSKVMYEELD-UHFFFAOYSA-N
XLogP9.60
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414448
2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418165
9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole-1-carbonitrile
CID 134597735
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
1,2-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-3-carbonitrile
CID 155131718
9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole-2-carbonitrile
CID 134597736
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
2-[3-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418228

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile (CID 122418402) is 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile is Cc1c(C#N)ccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.
What is the InChIKey of 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The InChIKey is AYNGVSKVMYEELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-25-28(23-40)15-16-29(24-41)39(25)43-36-14-8-6-12-32(36)34-22-27(18-20-38(34)43)26-17-19-37-33(21-26)31-11-5-7-13-35(31)42(37)30-9-3-2-4-10-30/h2-22H,1H3.
What are the key properties of 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile has a molecular weight of 548.65 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 122418402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).