9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

C51H25N9 — CID 155217704

IUPAC9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc1C#N
InChIInChI=1S/C51H25N9/c52-26-31-11-15-45-38(19-31)39-20-32(27-53)12-16-46(39)59(45)49-24-42(51-57-43(35-7-3-1-4-8-35)25-44(58-51)36-9-5-2-6-10-36)50(23-37(49)30-56)60-47-17-13-33(28-54)21-40(47)41-22-34(29-55)14-18-48(41)60/h1-25H
InChIKeyLRSSNNKWZJHXSI-UHFFFAOYSA-N
MW763.82 g/mol
LogP11.03
Rot. Bonds5

About 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 155217704) has the molecular formula C51H25N9 and a molecular weight of 763.82 g/mol. Its IUPAC name is 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
PubChem CID155217704
Molecular FormulaC51H25N9
Molecular Weight763.82 g/mol
Exact Mass763.22
IUPAC Name9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc1C#N
InChIInChI=1S/C51H25N9/c52-26-31-11-15-45-38(19-31)39-20-32(27-53)12-16-46(39)59(45)49-24-42(51-57-43(35-7-3-1-4-8-35)25-44(58-51)36-9-5-2-6-10-36)50(23-37(49)30-56)60-47-17-13-33(28-54)21-40(47)41-22-34(29-55)14-18-48(41)60/h1-25H
InChIKeyLRSSNNKWZJHXSI-UHFFFAOYSA-N
XLogP11.03
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.82
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
9-[5-cyano-2-(3,6-dicyanocarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole-3,6-dicarbonitrile
CID 134292915
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 137414835
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014674
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217487
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087
2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419759
2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139420018
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-pyridin-3-ylphenyl]carbazole-3-carbonitrile
CID 137388859
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 155217704) is 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc1C#N.
What is the InChIKey of 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is LRSSNNKWZJHXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25N9/c52-26-31-11-15-45-38(19-31)39-20-32(27-53)12-16-46(39)59(45)49-24-42(51-57-43(35-7-3-1-4-8-35)25-44(58-51)36-9-5-2-6-10-36)50(23-37(49)30-56)60-47-17-13-33(28-54)21-40(47)41-22-34(29-55)14-18-48(41)60/h1-25H.
What are the key properties of 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 763.82 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 155217704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).