N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline

C44H27F3N2S — CID 118150014

IUPACN-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline
SMILESFc1cc(F)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5sc6ccccc6c54)cc3)cc2)c(F)c1
InChIInChI=1S/C44H27F3N2S/c45-32-26-38(46)43(39(47)27-32)48(33-20-14-29(15-21-33)28-8-2-1-3-9-28)34-22-16-30(17-23-34)31-18-24-35(25-19-31)49-40-12-6-4-10-36(40)44-42(49)37-11-5-7-13-41(37)50-44/h1-27H
InChIKeyWSLIUNAGOWYFCP-UHFFFAOYSA-N
MW672.78 g/mol
LogP13.22
Rot. Bonds6

About N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline

N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline (PubChem CID 118150014) has the molecular formula C44H27F3N2S and a molecular weight of 672.78 g/mol. Its IUPAC name is N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline
PubChem CID118150014
Molecular FormulaC44H27F3N2S
Molecular Weight672.78 g/mol
Exact Mass672.18
IUPAC NameN-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline
SMILESFc1cc(F)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5sc6ccccc6c54)cc3)cc2)c(F)c1
InChIInChI=1S/C44H27F3N2S/c45-32-26-38(46)43(39(47)27-32)48(33-20-14-29(15-21-33)28-8-2-1-3-9-28)34-22-16-30(17-23-34)31-18-24-35(25-19-31)49-40-12-6-4-10-36(40)44-42(49)37-11-5-7-13-41(37)50-44/h1-27H
InChIKeyWSLIUNAGOWYFCP-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline (CID 118150014) is N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline is Fc1cc(F)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5sc6ccccc6c54)cc3)cc2)c(F)c1.
What is the InChIKey of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline?
The InChIKey is WSLIUNAGOWYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F3N2S/c45-32-26-38(46)43(39(47)27-32)48(33-20-14-29(15-21-33)28-8-2-1-3-9-28)34-22-16-30(17-23-34)31-18-24-35(25-19-31)49-40-12-6-4-10-36(40)44-42(49)37-11-5-7-13-41(37)50-44/h1-27H.
What are the key properties of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline?
N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)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-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-2,4,6-trifluoro-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 118150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).