9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C47H23F6N5 — CID 138499801

IUPAC9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C47H23F6N5/c48-46(49,50)31-20-30(21-32(22-31)47(51,52)53)34-13-12-33(57-41-7-3-1-5-35(41)38-17-27(24-54)9-14-43(38)57)23-37(34)40-19-29(26-56)11-16-45(40)58-42-8-4-2-6-36(42)39-18-28(25-55)10-15-44(39)58/h1-23H
InChIKeyKOWQGPMNDHSWTF-UHFFFAOYSA-N
MW771.72 g/mol
LogP12.87
Rot. Bonds4

About 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 138499801) has the molecular formula C47H23F6N5 and a molecular weight of 771.72 g/mol. Its IUPAC name is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID138499801
Molecular FormulaC47H23F6N5
Molecular Weight771.72 g/mol
Exact Mass771.19
IUPAC Name9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C47H23F6N5/c48-46(49,50)31-20-30(21-32(22-31)47(51,52)53)34-13-12-33(57-41-7-3-1-5-35(41)38-17-27(24-54)9-14-43(38)57)23-37(34)40-19-29(26-56)11-16-45(40)58-42-8-4-2-6-36(42)39-18-28(25-55)10-15-44(39)58/h1-23H
InChIKeyKOWQGPMNDHSWTF-UHFFFAOYSA-N
XLogP12.87
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.72
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499213
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010
4-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035242
3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499290
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
9-[3-[2-(2-carbazol-9-yl-5-cyanophenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080892
5-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744006
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490
4-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319
9-[4-[2-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155079786
5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 138499801) is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is KOWQGPMNDHSWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23F6N5/c48-46(49,50)31-20-30(21-32(22-31)47(51,52)53)34-13-12-33(57-41-7-3-1-5-35(41)38-17-27(24-54)9-14-43(38)57)23-37(34)40-19-29(26-56)11-16-45(40)58-42-8-4-2-6-36(42)39-18-28(25-55)10-15-44(39)58/h1-23H.
What are the key properties of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 771.72 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 138499801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).