2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile

C40H26N4O2 — CID 138735973

IUPAC2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
SMILESCOc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(OC)ccc43)cc2C#N)c(C#N)c1
InChIInChI=1S/C40H26N4O2/c1-45-29-13-17-39-35(21-29)33-7-3-5-9-37(33)43(39)27-11-15-31(25(19-27)23-41)32-16-12-28(20-26(32)24-42)44-38-10-6-4-8-34(38)36-22-30(46-2)14-18-40(36)44/h3-22H,1-2H3
InChIKeyNOOBWOQFAGMIPX-UHFFFAOYSA-N
MW594.67 g/mol
LogP9.31
Rot. Bonds5

About 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile

2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile (PubChem CID 138735973) has the molecular formula C40H26N4O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
PubChem CID138735973
Molecular FormulaC40H26N4O2
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Name2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
SMILESCOc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(OC)ccc43)cc2C#N)c(C#N)c1
InChIInChI=1S/C40H26N4O2/c1-45-29-13-17-39-35(21-29)33-7-3-5-9-37(33)43(39)27-11-15-31(25(19-27)23-41)32-16-12-28(20-26(32)24-42)44-38-10-6-4-8-34(38)36-22-30(46-2)14-18-40(36)44/h3-22H,1-2H3
InChIKeyNOOBWOQFAGMIPX-UHFFFAOYSA-N
XLogP9.31
TPSA75.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-cyano-5-(3-methoxycarbazol-9-yl)phenyl]-4-(3-methoxycarbazol-9-yl)benzonitrile
CID 138749753
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418165
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080021
9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958191
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
3,6-dimethoxy-9-[4-[4-(3-methoxycarbazol-9-yl)phenyl]sulfanylphenyl]carbazole
CID 144918544
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
CID 154990024
9-[4-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958735

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile (CID 138735973) is 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile is COc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(OC)ccc43)cc2C#N)c(C#N)c1.
What is the InChIKey of 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile?
The InChIKey is NOOBWOQFAGMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O2/c1-45-29-13-17-39-35(21-29)33-7-3-5-9-37(33)43(39)27-11-15-31(25(19-27)23-41)32-16-12-28(20-26(32)24-42)44-38-10-6-4-8-34(38)36-22-30(46-2)14-18-40(36)44/h3-22H,1-2H3.
What are the key properties of 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile?
2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile has a molecular weight of 594.67 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138735973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).