3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile

C82H50F3N7 — CID 146237866

IUPAC3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccc(-c5ccnc(-c6ccccc6)c5)cc4c4cc(-c5ccnc(-c6ccccc6)c5)ccc43)c(C(F)(F)F)c2-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)c1
InChIInChI=1S/C82H50F3N7/c83-82(84,85)80-79(91-75-29-24-57(61-34-38-87-71(47-61)53-15-5-1-6-16-53)43-67(75)68-44-58(25-30-76(68)91)62-35-39-88-72(48-62)54-17-7-2-8-18-54)33-28-66(65-23-13-14-52(42-65)51-86)81(80)92-77-31-26-59(63-36-40-89-73(49-63)55-19-9-3-10-20-55)45-69(77)70-46-60(27-32-78(70)92)64-37-41-90-74(50-64)56-21-11-4-12-22-56/h1-50H
InChIKeyKJOXHCLMJNPXHA-UHFFFAOYSA-N
MW1190.35 g/mol
LogP21.35
Rot. Bonds11

About 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile

3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146237866) has the molecular formula C82H50F3N7 and a molecular weight of 1190.35 g/mol. Its IUPAC name is 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146237866
Molecular FormulaC82H50F3N7
Molecular Weight1190.35 g/mol
Exact Mass1189.41
IUPAC Name3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccc(-c5ccnc(-c6ccccc6)c5)cc4c4cc(-c5ccnc(-c6ccccc6)c5)ccc43)c(C(F)(F)F)c2-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)c1
InChIInChI=1S/C82H50F3N7/c83-82(84,85)80-79(91-75-29-24-57(61-34-38-87-71(47-61)53-15-5-1-6-16-53)43-67(75)68-44-58(25-30-76(68)91)62-35-39-88-72(48-62)54-17-7-2-8-18-54)33-28-66(65-23-13-14-52(42-65)51-86)81(80)92-77-31-26-59(63-36-40-89-73(49-63)55-19-9-3-10-20-55)45-69(77)70-46-60(27-32-78(70)92)64-37-41-90-74(50-64)56-21-11-4-12-22-56/h1-50H
InChIKeyKJOXHCLMJNPXHA-UHFFFAOYSA-N
XLogP21.35
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.35
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile (CID 146237866) is 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccc(-c5ccnc(-c6ccccc6)c5)cc4c4cc(-c5ccnc(-c6ccccc6)c5)ccc43)c(C(F)(F)F)c2-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)c1.
What is the InChIKey of 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KJOXHCLMJNPXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50F3N7/c83-82(84,85)80-79(91-75-29-24-57(61-34-38-87-71(47-61)53-15-5-1-6-16-53)43-67(75)68-44-58(25-30-76(68)91)62-35-39-88-72(48-62)54-17-7-2-8-18-54)33-28-66(65-23-13-14-52(42-65)51-86)81(80)92-77-31-26-59(63-36-40-89-73(49-63)55-19-9-3-10-20-55)45-69(77)70-46-60(27-32-78(70)92)64-37-41-90-74(50-64)56-21-11-4-12-22-56/h1-50H.
What are the key properties of 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile?
3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1190.35 g/mol, XLogP of 21.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146237866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).