2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile

C74H41N9 — CID 126730090

IUPAC2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3c(C#N)cc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C74H41N9/c75-42-46-17-21-51(22-18-46)65-41-66(80-74(79-65)52-23-19-47(43-76)20-24-52)73-54(44-77)37-53(38-55(73)45-78)50-27-25-48(26-28-50)49-29-31-56(32-30-49)81-71-35-33-57(82-67-13-5-1-9-59(67)60-10-2-6-14-68(60)82)39-63(71)64-40-58(34-36-72(64)81)83-69-15-7-3-11-61(69)62-12-4-8-16-70(62)83/h1-41H
InChIKeyHAWKOKOUKSETEH-UHFFFAOYSA-N
MW1056.20 g/mol
LogP17.59
Rot. Bonds8

About 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 126730090) has the molecular formula C74H41N9 and a molecular weight of 1056.20 g/mol. Its IUPAC name is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID126730090
Molecular FormulaC74H41N9
Molecular Weight1056.20 g/mol
Exact Mass1055.35
IUPAC Name2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3c(C#N)cc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C74H41N9/c75-42-46-17-21-51(22-18-46)65-41-66(80-74(79-65)52-23-19-47(43-76)20-24-52)73-54(44-77)37-53(38-55(73)45-78)50-27-25-48(26-28-50)49-29-31-56(32-30-49)81-71-35-33-57(82-67-13-5-1-9-59(67)60-10-2-6-14-68(60)82)39-63(71)64-40-58(34-36-72(64)81)83-69-15-7-3-11-61(69)62-12-4-8-16-70(62)83/h1-41H
InChIKeyHAWKOKOUKSETEH-UHFFFAOYSA-N
XLogP17.59
TPSA135.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.20
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126730097
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734603
2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126734714
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile
CID 161428686
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734518
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 126730724
9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734716
9-[6-(3-cyanocarbazol-9-yl)-9-[4-[3-cyano-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 126734523
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile (CID 126730090) is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cc(-c3c(C#N)cc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is HAWKOKOUKSETEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H41N9/c75-42-46-17-21-51(22-18-46)65-41-66(80-74(79-65)52-23-19-47(43-76)20-24-52)73-54(44-77)37-53(38-55(73)45-78)50-27-25-48(26-28-50)49-29-31-56(32-30-49)81-71-35-33-57(82-67-13-5-1-9-59(67)60-10-2-6-14-68(60)82)39-63(71)64-40-58(34-36-72(64)81)83-69-15-7-3-11-61(69)62-12-4-8-16-70(62)83/h1-41H.
What are the key properties of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile?
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 1056.20 g/mol, XLogP of 17.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126730090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).