3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C75H41N9 — CID 147296748

IUPAC3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5ccc(C#N)cc5)cc4c4cc(-c5ccc(C#N)cc5)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C75H41N9/c76-42-47-11-19-52(20-12-47)58-27-31-68-62(37-58)63-38-59(53-21-13-48(43-77)14-22-53)28-32-69(63)83(68)72-35-51(46-80)36-73(74(72)75-81-66(56-7-3-1-4-8-56)41-67(82-75)57-9-5-2-6-10-57)84-70-33-29-60(54-23-15-49(44-78)16-24-54)39-64(70)65-40-61(30-34-71(65)84)55-25-17-50(45-79)18-26-55/h1-41H
InChIKeyCVGQSMCHZZFBBU-UHFFFAOYSA-N
MW1068.22 g/mol
LogP17.70
Rot. Bonds9

About 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 147296748) has the molecular formula C75H41N9 and a molecular weight of 1068.22 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
PubChem CID147296748
Molecular FormulaC75H41N9
Molecular Weight1068.22 g/mol
Exact Mass1067.35
IUPAC Name3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5ccc(C#N)cc5)cc4c4cc(-c5ccc(C#N)cc5)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C75H41N9/c76-42-47-11-19-52(20-12-47)58-27-31-68-62(37-58)63-38-59(53-21-13-48(43-77)14-22-53)28-32-69(63)83(68)72-35-51(46-80)36-73(74(72)75-81-66(56-7-3-1-4-8-56)41-67(82-75)57-9-5-2-6-10-57)84-70-33-29-60(54-23-15-49(44-78)16-24-54)39-64(70)65-40-61(30-34-71(65)84)55-25-17-50(45-79)18-26-55/h1-41H
InChIKeyCVGQSMCHZZFBBU-UHFFFAOYSA-N
XLogP17.70
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.22
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321349
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014674
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138729186
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
4-[6-(3,6-diphenylcarbazol-9-yl)-4-phenyl-2-pyridinyl]benzonitrile
CID 118543563
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421307
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
2,6-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216592
3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377908

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 147296748) is 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5ccc(C#N)cc5)cc4c4cc(-c5ccc(C#N)cc5)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The InChIKey is CVGQSMCHZZFBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H41N9/c76-42-47-11-19-52(20-12-47)58-27-31-68-62(37-58)63-38-59(53-21-13-48(43-77)14-22-53)28-32-69(63)83(68)72-35-51(46-80)36-73(74(72)75-81-66(56-7-3-1-4-8-56)41-67(82-75)57-9-5-2-6-10-57)84-70-33-29-60(54-23-15-49(44-78)16-24-54)39-64(70)65-40-61(30-34-71(65)84)55-25-17-50(45-79)18-26-55/h1-41H.
What are the key properties of 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 1068.22 g/mol, XLogP of 17.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 147296748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).