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

C84H50N8 — CID 118259453

IUPAC4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C84H50N8/c85-51-53-27-31-55(32-28-53)74-50-75(88-84(87-74)56-33-29-54(52-86)30-34-56)61-43-64(91-78-25-13-9-21-68(78)72-47-59(37-41-82(72)91)57-35-39-80-70(45-57)66-19-7-11-23-76(66)89(80)62-15-3-1-4-16-62)49-65(44-61)92-79-26-14-10-22-69(79)73-48-60(38-42-83(73)92)58-36-40-81-71(46-58)67-20-8-12-24-77(67)90(81)63-17-5-2-6-18-63/h1-50H
InChIKeyCRBMKPHMIODZKD-UHFFFAOYSA-N
MW1171.38 g/mol
LogP20.94
Rot. Bonds9

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

4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 118259453) has the molecular formula C84H50N8 and a molecular weight of 1171.38 g/mol. Its IUPAC name is 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
PubChem CID118259453
Molecular FormulaC84H50N8
Molecular Weight1171.38 g/mol
Exact Mass1170.42
IUPAC Name4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C84H50N8/c85-51-53-27-31-55(32-28-53)74-50-75(88-84(87-74)56-33-29-54(52-86)30-34-56)61-43-64(91-78-25-13-9-21-68(78)72-47-59(37-41-82(72)91)57-35-39-80-70(45-57)66-19-7-11-23-76(66)89(80)62-15-3-1-4-16-62)49-65(44-61)92-79-26-14-10-22-69(79)73-48-60(38-42-83(73)92)58-36-40-81-71(46-58)67-20-8-12-24-77(67)90(81)63-17-5-2-6-18-63/h1-50H
InChIKeyCRBMKPHMIODZKD-UHFFFAOYSA-N
XLogP20.94
TPSA93.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.38
LogP ≤ 520.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 118259280
4-[2-chloro-6-[4-(9-phenylcarbazol-3-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144600879
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
4-[2-[3-[9-[3-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile;4-[2-[3-[9-[4-[3-[4-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile;4-[4-[3-[9-[3-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159923902
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 171763921
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
CID 118259301
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 123726711

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (CID 118259453) is 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is CRBMKPHMIODZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H50N8/c85-51-53-27-31-55(32-28-53)74-50-75(88-84(87-74)56-33-29-54(52-86)30-34-56)61-43-64(91-78-25-13-9-21-68(78)72-47-59(37-41-82(72)91)57-35-39-80-70(45-57)66-19-7-11-23-76(66)89(80)62-15-3-1-4-16-62)49-65(44-61)92-79-26-14-10-22-69(79)73-48-60(38-42-83(73)92)58-36-40-81-71(46-58)67-20-8-12-24-77(67)90(81)63-17-5-2-6-18-63/h1-50H.
What are the key properties of 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 1171.38 g/mol, XLogP of 20.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118259453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).