2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C39H24N4O — CID 122418165

IUPAC2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESCOc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1c(C#N)cccc1C#N
InChIInChI=1S/C39H24N4O/c1-44-30-16-19-38-34(22-30)33-21-26(15-18-37(33)43(38)39-27(23-40)8-7-9-28(39)24-41)25-14-17-36-32(20-25)31-12-5-6-13-35(31)42(36)29-10-3-2-4-11-29/h2-22H,1H3
InChIKeyHXHIMVQKBBQSDW-UHFFFAOYSA-N
MW564.65 g/mol
LogP9.30
Rot. Bonds4

About 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 122418165) has the molecular formula C39H24N4O and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
PubChem CID122418165
Molecular FormulaC39H24N4O
Molecular Weight564.65 g/mol
Exact Mass564.20
IUPAC Name2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESCOc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1c(C#N)cccc1C#N
InChIInChI=1S/C39H24N4O/c1-44-30-16-19-38-34(22-30)33-21-26(15-18-37(33)43(38)39-27(23-40)8-7-9-28(39)24-41)25-14-17-36-32(20-25)31-12-5-6-13-35(31)42(36)29-10-3-2-4-11-29/h2-22H,1H3
InChIKeyHXHIMVQKBBQSDW-UHFFFAOYSA-N
XLogP9.30
TPSA66.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 158570280
2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418402
9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole-1-carbonitrile
CID 134597735
2-[3-methoxy-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418295
2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
CID 138735973
2-[2-cyano-5-(3-methoxycarbazol-9-yl)phenyl]-4-(3-methoxycarbazol-9-yl)benzonitrile
CID 138749753
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazole;3-[9-(4-carbazol-9-ylphenyl)-6-methoxycarbazol-3-yl]-6-methoxy-9-phenylcarbazole;[9-(4-carbazol-9-ylphenyl)-6-(9-phenyl-6-trimethylsilylcarbazol-3-yl)carbazol-3-yl]-trimethylsilane
CID 157135104
3-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazole;3-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-9-(2,4,6-trimethylphenyl)carbazole
CID 161371248
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
1,2-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-3-carbonitrile
CID 155131718

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 122418165) is 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is COc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1c(C#N)cccc1C#N.
What is the InChIKey of 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The InChIKey is HXHIMVQKBBQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4O/c1-44-30-16-19-38-34(22-30)33-21-26(15-18-37(33)43(38)39-27(23-40)8-7-9-28(39)24-41)25-14-17-36-32(20-25)31-12-5-6-13-35(31)42(36)29-10-3-2-4-11-29/h2-22H,1H3.
What are the key properties of 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 564.65 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122418165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).