4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile

C49H30F3N5 — CID 134295585

IUPAC4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccncc5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccncc5)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C49H30F3N5/c1-30-22-35(24-37(23-30)49(50,51)52)36-27-47(56-43-8-4-2-6-38(43)40-25-33(10-12-45(40)56)31-14-18-54-19-15-31)42(29-53)48(28-36)57-44-9-5-3-7-39(44)41-26-34(11-13-46(41)57)32-16-20-55-21-17-32/h2-28H,1H3
InChIKeyUUEHYYMUYONGSR-UHFFFAOYSA-N
MW745.81 g/mol
LogP12.87
Rot. Bonds5

About 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile

4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile (PubChem CID 134295585) has the molecular formula C49H30F3N5 and a molecular weight of 745.81 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile
PubChem CID134295585
Molecular FormulaC49H30F3N5
Molecular Weight745.81 g/mol
Exact Mass745.25
IUPAC Name4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccncc5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccncc5)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C49H30F3N5/c1-30-22-35(24-37(23-30)49(50,51)52)36-27-47(56-43-8-4-2-6-38(43)40-25-33(10-12-45(40)56)31-14-18-54-19-15-31)42(29-53)48(28-36)57-44-9-5-3-7-39(44)41-26-34(11-13-46(41)57)32-16-20-55-21-17-32/h2-28H,1H3
InChIKeyUUEHYYMUYONGSR-UHFFFAOYSA-N
XLogP12.87
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.81
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile (CID 134295585) is 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccncc5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccncc5)ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile?
The InChIKey is UUEHYYMUYONGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F3N5/c1-30-22-35(24-37(23-30)49(50,51)52)36-27-47(56-43-8-4-2-6-38(43)40-25-33(10-12-45(40)56)31-14-18-54-19-15-31)42(29-53)48(28-36)57-44-9-5-3-7-39(44)41-26-34(11-13-46(41)57)32-16-20-55-21-17-32/h2-28H,1H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile?
4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile has a molecular weight of 745.81 g/mol, XLogP of 12.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-bis(3-pyridin-4-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134295585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).