2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile

C61H35N7 — CID 155463042

IUPAC2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C#N)c1
InChIInChI=1S/C61H35N7/c62-36-39-31-44(37-63)60(45(32-39)38-64)42-28-30-58-51(33-42)49-22-10-14-26-57(49)68(58)59-34-43(61-65-52(40-15-3-1-4-16-40)35-53(66-61)41-17-5-2-6-18-41)27-29-50(59)48-21-9-13-25-56(48)67-54-23-11-7-19-46(54)47-20-8-12-24-55(47)67/h1-35H
InChIKeyGFWOJZJMAHSLFF-UHFFFAOYSA-N
MW866.00 g/mol
LogP14.62
Rot. Bonds7

About 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile

2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 155463042) has the molecular formula C61H35N7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
PubChem CID155463042
Molecular FormulaC61H35N7
Molecular Weight866.00 g/mol
Exact Mass865.30
IUPAC Name2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C#N)c1
InChIInChI=1S/C61H35N7/c62-36-39-31-44(37-63)60(45(32-39)38-64)42-28-30-58-51(33-42)49-22-10-14-26-57(49)68(58)59-34-43(61-65-52(40-15-3-1-4-16-40)35-53(66-61)41-17-5-2-6-18-41)27-29-50(59)48-21-9-13-25-56(48)67-54-23-11-7-19-46(54)47-20-8-12-24-55(47)67/h1-35H
InChIKeyGFWOJZJMAHSLFF-UHFFFAOYSA-N
XLogP14.62
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155463345
4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155463043
4-[9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 155761235
9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 155463041
2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 139496015
4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
CID 155761360
9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 155462612
3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[2-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole;9-[2-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 159261000
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]benzonitrile
CID 154603008
2-[9-[4-cyano-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155003281
4-[9-[2-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155462890
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 155003380

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (CID 155463042) is 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C#N)c1.
What is the InChIKey of 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?
The InChIKey is GFWOJZJMAHSLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N7/c62-36-39-31-44(37-63)60(45(32-39)38-64)42-28-30-58-51(33-42)49-22-10-14-26-57(49)68(58)59-34-43(61-65-52(40-15-3-1-4-16-40)35-53(66-61)41-17-5-2-6-18-41)27-29-50(59)48-21-9-13-25-56(48)67-54-23-11-7-19-46(54)47-20-8-12-24-55(47)67/h1-35H.
What are the key properties of 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?
2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 866.00 g/mol, XLogP of 14.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 155463042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).