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

C50H26N8 — CID 126735062

IUPAC2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(C#N)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1
InChIInChI=1S/C50H26N8/c51-27-31-11-1-3-13-36(31)43-26-44(56-50(55-43)37-14-4-2-12-32(37)28-52)41-23-34(30-54)49(24-33(41)29-53)58-47-20-10-7-17-40(47)42-25-35(21-22-48(42)58)57-45-18-8-5-15-38(45)39-16-6-9-19-46(39)57/h1-26H
InChIKeyFWAGZQRGPBETDI-UHFFFAOYSA-N
MW738.81 g/mol
LogP11.16
Rot. Bonds5

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

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 126735062) has the molecular formula C50H26N8 and a molecular weight of 738.81 g/mol. Its IUPAC name is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID126735062
Molecular FormulaC50H26N8
Molecular Weight738.81 g/mol
Exact Mass738.23
IUPAC Name2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(C#N)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1
InChIInChI=1S/C50H26N8/c51-27-31-11-1-3-13-36(31)43-26-44(56-50(55-43)37-14-4-2-12-32(37)28-52)41-23-34(30-54)49(24-33(41)29-53)58-47-20-10-7-17-40(47)42-25-35(21-22-48(42)58)57-45-18-8-5-15-38(45)39-16-6-9-19-46(39)57/h1-26H
InChIKeyFWAGZQRGPBETDI-UHFFFAOYSA-N
XLogP11.16
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 126734798
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734566
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753
2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734719
9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734413
2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321066
2-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544203
2-[2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546475
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
CID 126734493
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292574

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 126735062) is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile is N#Cc1ccccc1-c1cc(-c2cc(C#N)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1.
What is the InChIKey of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is FWAGZQRGPBETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N8/c51-27-31-11-1-3-13-36(31)43-26-44(56-50(55-43)37-14-4-2-12-32(37)28-52)41-23-34(30-54)49(24-33(41)29-53)58-47-20-10-7-17-40(47)42-25-35(21-22-48(42)58)57-45-18-8-5-15-38(45)39-16-6-9-19-46(39)57/h1-26H.
What are the key properties of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 738.81 g/mol, XLogP of 11.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 126735062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).