4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C69H43N7 — CID 164743992

IUPAC4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C69H43N7/c70-44-45-33-36-66(56(39-45)68-71-58(46-19-5-1-6-20-46)42-59(72-68)47-21-7-2-8-22-47)76-64-32-18-15-29-54(64)55-40-50(34-37-65(55)76)51-35-38-67(75-62-30-16-13-27-52(62)53-28-14-17-31-63(53)75)57(41-51)69-73-60(48-23-9-3-10-24-48)43-61(74-69)49-25-11-4-12-26-49/h1-43H
InChIKeySPXHJBOYFVBYLP-UHFFFAOYSA-N
MW970.15 g/mol
LogP17.00
Rot. Bonds9

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

4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 164743992) has the molecular formula C69H43N7 and a molecular weight of 970.15 g/mol. Its IUPAC name is 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
PubChem CID164743992
Molecular FormulaC69H43N7
Molecular Weight970.15 g/mol
Exact Mass969.36
IUPAC Name4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C69H43N7/c70-44-45-33-36-66(56(39-45)68-71-58(46-19-5-1-6-20-46)42-59(72-68)47-21-7-2-8-22-47)76-64-32-18-15-29-54(64)55-40-50(34-37-65(55)76)51-35-38-67(75-62-30-16-13-27-52(62)53-28-14-17-31-63(53)75)57(41-51)69-73-60(48-23-9-3-10-24-48)43-61(74-69)49-25-11-4-12-26-49/h1-43H
InChIKeySPXHJBOYFVBYLP-UHFFFAOYSA-N
XLogP17.00
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.15
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 164744045
5-[2-[3-[4-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164743999
5-[9-[4-cyano-2-[4-[5-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138712673
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 137414835
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 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) is 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The InChIKey is SPXHJBOYFVBYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N7/c70-44-45-33-36-66(56(39-45)68-71-58(46-19-5-1-6-20-46)42-59(72-68)47-21-7-2-8-22-47)76-64-32-18-15-29-54(64)55-40-50(34-37-65(55)76)51-35-38-67(75-62-30-16-13-27-52(62)53-28-14-17-31-63(53)75)57(41-51)69-73-60(48-23-9-3-10-24-48)43-61(74-69)49-25-11-4-12-26-49/h1-43H.
What are the key properties of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 970.15 g/mol, XLogP of 17.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 164743992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).