5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

C57H41N5 — CID 139538740

IUPAC5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESCc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7c(C)cc(C)cc7C)cc65)c4-c4cc(C#N)cc(C#N)c4)c3c2)c(C)c1
InChIInChI=1S/C57H41N5/c1-33-19-35(3)55(36(4)20-33)42-15-17-47-45-11-7-9-13-49(45)61(51(47)28-42)53-26-41(32-60)27-54(57(53)44-24-39(30-58)23-40(25-44)31-59)62-50-14-10-8-12-46(50)48-18-16-43(29-52(48)62)56-37(5)21-34(2)22-38(56)6/h7-29H,1-6H3
InChIKeyBIXUGGVWQGNDTB-UHFFFAOYSA-N
MW795.99 g/mol
LogP14.35
Rot. Bonds5

About 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 139538740) has the molecular formula C57H41N5 and a molecular weight of 795.99 g/mol. Its IUPAC name is 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID139538740
Molecular FormulaC57H41N5
Molecular Weight795.99 g/mol
Exact Mass795.34
IUPAC Name5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESCc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7c(C)cc(C)cc7C)cc65)c4-c4cc(C#N)cc(C#N)c4)c3c2)c(C)c1
InChIInChI=1S/C57H41N5/c1-33-19-35(3)55(36(4)20-33)42-15-17-47-45-11-7-9-13-49(45)61(51(47)28-42)53-26-41(32-60)27-54(57(53)44-24-39(30-58)23-40(25-44)31-59)62-50-14-10-8-12-46(50)48-18-16-43(29-52(48)62)56-37(5)21-34(2)22-38(56)6/h7-29H,1-6H3
InChIKeyBIXUGGVWQGNDTB-UHFFFAOYSA-N
XLogP14.35
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
3,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile;3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;3,5-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile;3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile;methane
CID 159637061
4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 160512308
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
3,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 161207738
4-(2,6-dimethyl-4-pyridinyl)-2,5-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 134296333
4-(3-cyanophenyl)-3,5-bis[2-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146237957
3-carbazol-9-yl-4-(3-cyanophenyl)-5-[2-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 142466016
5-[2,6-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538817
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 156511406
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (CID 139538740) is 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7c(C)cc(C)cc7C)cc65)c4-c4cc(C#N)cc(C#N)c4)c3c2)c(C)c1.
What is the InChIKey of 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is BIXUGGVWQGNDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5/c1-33-19-35(3)55(36(4)20-33)42-15-17-47-45-11-7-9-13-49(45)61(51(47)28-42)53-26-41(32-60)27-54(57(53)44-24-39(30-58)23-40(25-44)31-59)62-50-14-10-8-12-46(50)48-18-16-43(29-52(48)62)56-37(5)21-34(2)22-38(56)6/h7-29H,1-6H3.
What are the key properties of 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 795.99 g/mol, XLogP of 14.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139538740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).