2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile

C53H30F3N5S — CID 155327185

IUPAC2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3nccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(C(F)(F)F)cc6)cc5c34)n2)cc1
InChIInChI=1S/C53H30F3N5S/c54-53(55,56)38-20-22-39(23-21-38)61-46-13-7-6-12-41(46)42-28-35(18-24-47(42)61)36-19-25-48-43(29-36)50-49(62-48)26-27-58-51(50)52-59-44(33-8-2-1-3-9-33)30-45(60-52)34-16-14-32(15-17-34)40-11-5-4-10-37(40)31-57/h1-30H
InChIKeyPBWQDUKVODZMQV-UHFFFAOYSA-N
MW825.92 g/mol
LogP14.56
Rot. Bonds6

About 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile

2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 155327185) has the molecular formula C53H30F3N5S and a molecular weight of 825.92 g/mol. Its IUPAC name is 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID155327185
Molecular FormulaC53H30F3N5S
Molecular Weight825.92 g/mol
Exact Mass825.22
IUPAC Name2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3nccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(C(F)(F)F)cc6)cc5c34)n2)cc1
InChIInChI=1S/C53H30F3N5S/c54-53(55,56)38-20-22-39(23-21-38)61-46-13-7-6-12-41(46)42-28-35(18-24-47(42)61)36-19-25-48-43(29-36)50-49(62-48)26-27-58-51(50)52-59-44(33-8-2-1-3-9-33)30-45(60-52)34-16-14-32(15-17-34)40-11-5-4-10-37(40)31-57/h1-30H
InChIKeyPBWQDUKVODZMQV-UHFFFAOYSA-N
XLogP14.56
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.92
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]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 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile (CID 155327185) is 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3nccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(C(F)(F)F)cc6)cc5c34)n2)cc1.
What is the InChIKey of 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is PBWQDUKVODZMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F3N5S/c54-53(55,56)38-20-22-39(23-21-38)61-46-13-7-6-12-41(46)42-28-35(18-24-47(42)61)36-19-25-48-43(29-36)50-49(62-48)26-27-58-51(50)52-59-44(33-8-2-1-3-9-33)30-45(60-52)34-16-14-32(15-17-34)40-11-5-4-10-37(40)31-57/h1-30H.
What are the key properties of 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile?
2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 825.92 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 155327185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).