4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile

C53H35N5 — CID 126730725

IUPAC4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3)n2)cc1
InChIInChI=1S/C53H35N5/c54-36-37-20-22-42(23-21-37)53-55-49(40-12-4-1-5-13-40)35-50(56-53)41-26-24-38(25-27-41)39-28-30-45(31-29-39)58-51-19-11-10-18-47(51)48-34-46(32-33-52(48)58)57(43-14-6-2-7-15-43)44-16-8-3-9-17-44/h1-35H
InChIKeyFUBQYFVSXTWSJO-UHFFFAOYSA-N
MW741.90 g/mol
LogP13.58
Rot. Bonds8

About 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile

4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile (PubChem CID 126730725) has the molecular formula C53H35N5 and a molecular weight of 741.90 g/mol. Its IUPAC name is 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
PubChem CID126730725
Molecular FormulaC53H35N5
Molecular Weight741.90 g/mol
Exact Mass741.29
IUPAC Name4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3)n2)cc1
InChIInChI=1S/C53H35N5/c54-36-37-20-22-42(23-21-37)53-55-49(40-12-4-1-5-13-40)35-50(56-53)41-26-24-38(25-27-41)39-28-30-45(31-29-39)58-51-19-11-10-18-47(51)48-34-46(32-33-52(48)58)57(43-14-6-2-7-15-43)44-16-8-3-9-17-44/h1-35H
InChIKeyFUBQYFVSXTWSJO-UHFFFAOYSA-N
XLogP13.58
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734601
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 126730724
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730712
3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734443
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678
2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734495
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017

Frequently Asked Questions

What is the IUPAC name of 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile (CID 126730725) is 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile?
The InChIKey is FUBQYFVSXTWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5/c54-36-37-20-22-42(23-21-37)53-55-49(40-12-4-1-5-13-40)35-50(56-53)41-26-24-38(25-27-41)39-28-30-45(31-29-39)58-51-19-11-10-18-47(51)48-34-46(32-33-52(48)58)57(43-14-6-2-7-15-43)44-16-8-3-9-17-44/h1-35H.
What are the key properties of 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile?
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile has a molecular weight of 741.90 g/mol, XLogP of 13.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 126730725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).