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

C53H33N5 — CID 126730529

IUPAC5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)ccc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C53H33N5/c54-34-39-31-38(25-29-42(39)48-33-47(36-13-3-1-4-14-36)55-53(56-48)37-15-5-2-6-16-37)35-23-26-40(27-24-35)57-51-22-12-9-19-45(51)46-32-41(28-30-52(46)57)58-49-20-10-7-17-43(49)44-18-8-11-21-50(44)58/h1-33H
InChIKeyCUBUPJYOFZHHDU-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.21
Rot. Bonds6

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

5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 126730529) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
PubChem CID126730529
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)ccc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C53H33N5/c54-34-39-31-38(25-29-42(39)48-33-47(36-13-3-1-4-14-36)55-53(56-48)37-15-5-2-6-16-37)35-23-26-40(27-24-35)57-51-22-12-9-19-45(51)46-32-41(28-30-52(46)57)58-49-20-10-7-17-43(49)44-18-8-11-21-50(44)58/h1-33H
InChIKeyCUBUPJYOFZHHDU-UHFFFAOYSA-N
XLogP13.21
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734716
2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730512
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
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-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
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
2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 126734406
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
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 126734798
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 126730529) is 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)ccc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The InChIKey is CUBUPJYOFZHHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c54-34-39-31-38(25-29-42(39)48-33-47(36-13-3-1-4-14-36)55-53(56-48)37-15-5-2-6-16-37)35-23-26-40(27-24-35)57-51-22-12-9-19-45(51)46-32-41(28-30-52(46)57)58-49-20-10-7-17-43(49)44-18-8-11-21-50(44)58/h1-33H.
What are the key properties of 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 739.88 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 126730529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).