N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline

C44H27F3N2S — CID 90193920

IUPACN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline
SMILESFc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5cc6ccccc6s5)ccc3n4-c3ccccc3)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C44H27F3N2S/c45-32-14-18-37(19-15-32)48(38-26-33(46)25-34(47)27-38)36-16-10-28(11-17-36)29-12-20-41-39(22-29)40-23-31(44-24-30-6-4-5-9-43(30)50-44)13-21-42(40)49(41)35-7-2-1-3-8-35/h1-27H
InChIKeyMPWYVMLLELKQAG-UHFFFAOYSA-N
MW672.78 g/mol
LogP13.22
Rot. Bonds6

About N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline

N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline (PubChem CID 90193920) has the molecular formula C44H27F3N2S and a molecular weight of 672.78 g/mol. Its IUPAC name is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound NameN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline
PubChem CID90193920
Molecular FormulaC44H27F3N2S
Molecular Weight672.78 g/mol
Exact Mass672.18
IUPAC NameN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline
SMILESFc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5cc6ccccc6s5)ccc3n4-c3ccccc3)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C44H27F3N2S/c45-32-14-18-37(19-15-32)48(38-26-33(46)25-34(47)27-38)36-16-10-28(11-17-36)29-12-20-41-39(22-29)40-23-31(44-24-30-6-4-5-9-43(30)50-44)13-21-42(40)49(41)35-7-2-1-3-8-35/h1-27H
InChIKeyMPWYVMLLELKQAG-UHFFFAOYSA-N
XLogP13.22
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline 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 N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline?
The IUPAC name of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline (CID 90193920) is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline.
What is the SMILES notation for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline?
The canonical SMILES for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline is Fc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5cc6ccccc6s5)ccc3n4-c3ccccc3)cc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline?
The InChIKey is MPWYVMLLELKQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F3N2S/c45-32-14-18-37(19-15-32)48(38-26-33(46)25-34(47)27-38)36-16-10-28(11-17-36)29-12-20-41-39(22-29)40-23-31(44-24-30-6-4-5-9-43(30)50-44)13-21-42(40)49(41)35-7-2-1-3-8-35/h1-27H.
What are the key properties of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline?
N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline has a molecular weight of 672.78 g/mol, XLogP of 13.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-3,5-difluoro-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 90193920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).