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

C79H37N13 — CID 155217437

IUPAC4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2C#N)c(C#N)c1
InChIInChI=1S/C79H37N13/c80-38-47-11-19-62(58(27-47)42-84)53-15-23-73-66(31-53)67-32-54(63-20-12-48(39-81)28-59(63)43-85)16-24-74(67)91(73)77-35-57(79-89-71(51-7-3-1-4-8-51)37-72(90-79)52-9-5-2-6-10-52)36-78(70(77)46-88)92-75-25-17-55(64-21-13-49(40-82)29-60(64)44-86)33-68(75)69-34-56(18-26-76(69)92)65-22-14-50(41-83)30-61(65)45-87/h1-37H
InChIKeyVNUOILHXRJFKCY-UHFFFAOYSA-N
MW1168.26 g/mol
LogP17.18
Rot. Bonds9

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

4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 155217437) has the molecular formula C79H37N13 and a molecular weight of 1168.26 g/mol. Its IUPAC name is 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID155217437
Molecular FormulaC79H37N13
Molecular Weight1168.26 g/mol
Exact Mass1167.33
IUPAC Name4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2C#N)c(C#N)c1
InChIInChI=1S/C79H37N13/c80-38-47-11-19-62(58(27-47)42-84)53-15-23-73-66(31-53)67-32-54(63-20-12-48(39-81)28-59(63)43-85)16-24-74(67)91(73)77-35-57(79-89-71(51-7-3-1-4-8-51)37-72(90-79)52-9-5-2-6-10-52)36-78(70(77)46-88)92-75-25-17-55(64-21-13-49(40-82)29-60(64)44-86)33-68(75)69-34-56(18-26-76(69)92)65-22-14-50(41-83)30-61(65)45-87/h1-37H
InChIKeyVNUOILHXRJFKCY-UHFFFAOYSA-N
XLogP17.18
TPSA249.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.26
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217487
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
5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155217684
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137421031
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137420750
2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162119979
4-[9-[5-cyano-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134321459
4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 166899923
4-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155447505
2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155217683
2,6-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216592
4-[9-[4-[3-[4-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 166900078

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 155217437) is 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2C#N)c(C#N)c1.
What is the InChIKey of 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is VNUOILHXRJFKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H37N13/c80-38-47-11-19-62(58(27-47)42-84)53-15-23-73-66(31-53)67-32-54(63-20-12-48(39-81)28-59(63)43-85)16-24-74(67)91(73)77-35-57(79-89-71(51-7-3-1-4-8-51)37-72(90-79)52-9-5-2-6-10-52)36-78(70(77)46-88)92-75-25-17-55(64-21-13-49(40-82)29-60(64)44-86)33-68(75)69-34-56(18-26-76(69)92)65-22-14-50(41-83)30-61(65)45-87/h1-37H.
What are the key properties of 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1168.26 g/mol, XLogP of 17.18, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155217437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).