2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

C65H40N6 — CID 126734578

IUPAC2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)ccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C65H40N6/c66-41-47-37-46(42-27-29-44(30-28-42)57-40-56(43-15-3-1-4-16-43)67-65(68-57)45-17-5-2-6-18-45)31-34-58(47)71-63-35-32-48(69-59-23-11-7-19-50(59)51-20-8-12-24-60(51)69)38-54(63)55-39-49(33-36-64(55)71)70-61-25-13-9-21-52(61)53-22-10-14-26-62(53)70/h1-40H
InChIKeyUKGNIIRGEJUVAR-UHFFFAOYSA-N
MW905.08 g/mol
LogP16.31
Rot. Bonds7

About 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 126734578) has the molecular formula C65H40N6 and a molecular weight of 905.08 g/mol. Its IUPAC name is 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
PubChem CID126734578
Molecular FormulaC65H40N6
Molecular Weight905.08 g/mol
Exact Mass904.33
IUPAC Name2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)ccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C65H40N6/c66-41-47-37-46(42-27-29-44(30-28-42)57-40-56(43-15-3-1-4-16-43)67-65(68-57)45-17-5-2-6-18-45)31-34-58(47)71-63-35-32-48(69-59-23-11-7-19-50(59)51-20-8-12-24-60(51)69)38-54(63)55-39-49(33-36-64(55)71)70-61-25-13-9-21-52(61)53-22-10-14-26-62(53)70/h1-40H
InChIKeyUKGNIIRGEJUVAR-UHFFFAOYSA-N
XLogP16.31
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126730529
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
5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126730097
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730512
5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126735057
2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
CID 126730094
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
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 126734578) is 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)ccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The InChIKey is UKGNIIRGEJUVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N6/c66-41-47-37-46(42-27-29-44(30-28-42)57-40-56(43-15-3-1-4-16-43)67-65(68-57)45-17-5-2-6-18-45)31-34-58(47)71-63-35-32-48(69-59-23-11-7-19-50(59)51-20-8-12-24-60(51)69)38-54(63)55-39-49(33-36-64(55)71)70-61-25-13-9-21-52(61)53-22-10-14-26-62(53)70/h1-40H.
What are the key properties of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 905.08 g/mol, XLogP of 16.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 126734578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).