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

C79H37N13 — CID 155217684

IUPAC5-[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
SMILESN#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)c2C#N)c1
InChIInChI=1S/C79H37N13/c80-38-47-19-48(39-81)24-61(23-47)57-11-15-73-66(31-57)67-32-58(62-25-49(40-82)20-50(26-62)41-83)12-16-74(67)91(73)77-35-65(79-89-71(55-7-3-1-4-8-55)37-72(90-79)56-9-5-2-6-10-56)36-78(70(77)46-88)92-75-17-13-59(63-27-51(42-84)21-52(28-63)43-85)33-68(75)69-34-60(14-18-76(69)92)64-29-53(44-86)22-54(30-64)45-87/h1-37H
InChIKeyYWMGQJGXWVTDTH-UHFFFAOYSA-N
MW1168.26 g/mol
LogP17.18
Rot. Bonds9

About 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

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 (PubChem CID 155217684) has the molecular formula C79H37N13 and a molecular weight of 1168.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155217684
Molecular FormulaC79H37N13
Molecular Weight1168.26 g/mol
Exact Mass1167.33
IUPAC Name5-[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
SMILESN#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)c2C#N)c1
InChIInChI=1S/C79H37N13/c80-38-47-19-48(39-81)24-61(23-47)57-11-15-73-66(31-57)67-32-58(62-25-49(40-82)20-50(26-62)41-83)12-16-74(67)91(73)77-35-65(79-89-71(55-7-3-1-4-8-55)37-72(90-79)56-9-5-2-6-10-56)36-78(70(77)46-88)92-75-17-13-59(63-27-51(42-84)21-52(28-63)43-85)33-68(75)69-34-60(14-18-76(69)92)64-29-53(44-86)22-54(30-64)45-87/h1-37H
InChIKeyYWMGQJGXWVTDTH-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 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 with MolForge

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Related Compounds

5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146847580
9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217487
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
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
5-[9-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138729285
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 147296748
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155446439
5-[9-[2-cyano-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]-5-(6-phenyl-2-pyridinyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155216463
5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138578657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)c2C#N)c1.
What is the InChIKey of 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?
The InChIKey is YWMGQJGXWVTDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H37N13/c80-38-47-19-48(39-81)24-61(23-47)57-11-15-73-66(31-57)67-32-58(62-25-49(40-82)20-50(26-62)41-83)12-16-74(67)91(73)77-35-65(79-89-71(55-7-3-1-4-8-55)37-72(90-79)56-9-5-2-6-10-56)36-78(70(77)46-88)92-75-17-13-59(63-27-51(42-84)21-52(28-63)43-85)33-68(75)69-34-60(14-18-76(69)92)64-29-53(44-86)22-54(30-64)45-87/h1-37H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 155217684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).