2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile

C48H27N7 — CID 171739699

IUPAC2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(C#N)c2)nc1
InChIInChI=1S/C48H27N7/c49-26-30-28-51-48(52-29-30)31-17-22-41(32(23-31)27-50)55-46-24-33(53-42-13-5-1-9-35(42)36-10-2-6-14-43(36)53)18-20-39(46)40-21-19-34(25-47(40)55)54-44-15-7-3-11-37(44)38-12-4-8-16-45(38)54/h1-25,28-29H
InChIKeyKDMWHEHFBYGTNZ-UHFFFAOYSA-N
MW701.79 g/mol
LogP11.18
Rot. Bonds4

About 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile

2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 171739699) has the molecular formula C48H27N7 and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
PubChem CID171739699
Molecular FormulaC48H27N7
Molecular Weight701.79 g/mol
Exact Mass701.23
IUPAC Name2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(C#N)c2)nc1
InChIInChI=1S/C48H27N7/c49-26-30-28-51-48(52-29-30)31-17-22-41(32(23-31)27-50)55-46-24-33(53-42-13-5-1-9-35(42)36-10-2-6-14-43(36)53)18-20-39(46)40-21-19-34(25-47(40)55)54-44-15-7-3-11-37(44)38-12-4-8-16-45(38)54/h1-25,28-29H
InChIKeyKDMWHEHFBYGTNZ-UHFFFAOYSA-N
XLogP11.18
TPSA88.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.79
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739753
2-[4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-5-carbonitrile
CID 171739726
9-[9-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]carbazol-3-yl]carbazole-2-carbonitrile
CID 154958176
9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
6-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 149191639
9-[2-[4-(2-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 154958111
5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126735057
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
6-carbazol-9-yl-9-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958499
9-[5-[2-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958901
6-carbazol-9-yl-9-[2-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 154958315
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418325

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (CID 171739699) is 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is N#Cc1cnc(-c2ccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(C#N)c2)nc1.
What is the InChIKey of 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is KDMWHEHFBYGTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7/c49-26-30-28-51-48(52-29-30)31-17-22-41(32(23-31)27-50)55-46-24-33(53-42-13-5-1-9-35(42)36-10-2-6-14-43(36)53)18-20-39(46)40-21-19-34(25-47(40)55)54-44-15-7-3-11-37(44)38-12-4-8-16-45(38)54/h1-25,28-29H.
What are the key properties of 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 701.79 g/mol, XLogP of 11.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171739699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).