4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile

C57H32N6 — CID 146562295

IUPAC4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c2C#N)cc1
InChIInChI=1S/C57H32N6/c58-33-36-26-28-37(29-27-36)54-46(34-59)56(62-49-22-10-4-16-40(49)41-17-5-11-23-50(41)62)55(57(47(54)35-60)63-51-24-12-6-18-42(51)43-19-7-13-25-52(43)63)38-30-31-53-45(32-38)44-20-8-9-21-48(44)61(53)39-14-2-1-3-15-39/h1-32H
InChIKeyNCLVKQBHYLELDY-UHFFFAOYSA-N
MW800.93 g/mol
LogP13.93
Rot. Bonds5

About 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile

4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile (PubChem CID 146562295) has the molecular formula C57H32N6 and a molecular weight of 800.93 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
PubChem CID146562295
Molecular FormulaC57H32N6
Molecular Weight800.93 g/mol
Exact Mass800.27
IUPAC Name4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c2C#N)cc1
InChIInChI=1S/C57H32N6/c58-33-36-26-28-37(29-27-36)54-46(34-59)56(62-49-22-10-4-16-40(49)41-17-5-11-23-50(41)62)55(57(47(54)35-60)63-51-24-12-6-18-42(51)43-19-7-13-25-52(43)63)38-30-31-53-45(32-38)44-20-8-9-21-48(44)61(53)39-14-2-1-3-15-39/h1-32H
InChIKeyNCLVKQBHYLELDY-UHFFFAOYSA-N
XLogP13.93
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.93
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
2,5-diphenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[3-(9-phenyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 163897898
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
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile (CID 146562295) is 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c2C#N)cc1.
What is the InChIKey of 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
The InChIKey is NCLVKQBHYLELDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N6/c58-33-36-26-28-37(29-27-36)54-46(34-59)56(62-49-22-10-4-16-40(49)41-17-5-11-23-50(41)62)55(57(47(54)35-60)63-51-24-12-6-18-42(51)43-19-7-13-25-52(43)63)38-30-31-53-45(32-38)44-20-8-9-21-48(44)61(53)39-14-2-1-3-15-39/h1-32H.
What are the key properties of 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile has a molecular weight of 800.93 g/mol, XLogP of 13.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).