9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile

C79H43N11 — CID 139545281

IUPAC9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C79H43N11/c80-44-48-27-31-69-59(39-48)55-19-7-11-23-65(55)87(69)75-73(54-35-37-84-38-36-54)76(88-66-24-12-8-20-56(66)60-40-49(45-81)28-32-70(60)88)78(90-68-26-14-10-22-58(68)62-42-51(47-83)30-34-72(62)90)77(89-67-25-13-9-21-57(67)61-41-50(46-82)29-33-71(61)89)74(75)79-85-63(52-15-3-1-4-16-52)43-64(86-79)53-17-5-2-6-18-53/h1-43H
InChIKeyCBKVIPPNUOZJRH-UHFFFAOYSA-N
MW1146.29 g/mol
LogP18.41
Rot. Bonds8

About 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile

9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile (PubChem CID 139545281) has the molecular formula C79H43N11 and a molecular weight of 1146.29 g/mol. Its IUPAC name is 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile
PubChem CID139545281
Molecular FormulaC79H43N11
Molecular Weight1146.29 g/mol
Exact Mass1145.37
IUPAC Name9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C79H43N11/c80-44-48-27-31-69-59(39-48)55-19-7-11-23-65(55)87(69)75-73(54-35-37-84-38-36-54)76(88-66-24-12-8-20-56(66)60-40-49(45-81)28-32-70(60)88)78(90-68-26-14-10-22-58(68)62-42-51(47-83)30-34-72(62)90)77(89-67-25-13-9-21-57(67)61-41-50(46-82)29-33-71(61)89)74(75)79-85-63(52-15-3-1-4-16-52)43-64(86-79)53-17-5-2-6-18-53/h1-43H
InChIKeyCBKVIPPNUOZJRH-UHFFFAOYSA-N
XLogP18.41
TPSA153.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.29
LogP ≤ 518.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4-[3,5-di(carbazol-9-yl)-2,4,6-tris(2,7-diphenylcarbazol-9-yl)phenyl]benzonitrile;4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-dipyridin-3-ylcarbazol-9-yl)phenyl]benzonitrile
CID 160786020
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 156511431
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217487
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280918
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-4-ylphenyl]carbazole-3-carbonitrile
CID 167261854

Frequently Asked Questions

What is the IUPAC name of 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile (CID 139545281) is 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile?
The InChIKey is CBKVIPPNUOZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H43N11/c80-44-48-27-31-69-59(39-48)55-19-7-11-23-65(55)87(69)75-73(54-35-37-84-38-36-54)76(88-66-24-12-8-20-56(66)60-40-49(45-81)28-32-70(60)88)78(90-68-26-14-10-22-58(68)62-42-51(47-83)30-34-72(62)90)77(89-67-25-13-9-21-57(67)61-41-50(46-82)29-33-71(61)89)74(75)79-85-63(52-15-3-1-4-16-52)43-64(86-79)53-17-5-2-6-18-53/h1-43H.
What are the key properties of 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile?
9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile has a molecular weight of 1146.29 g/mol, XLogP of 18.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139545281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).