N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline

C44H29FN2S — CID 118150012

IUPACN-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline
SMILESFc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5sc6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C44H29FN2S/c45-34-20-28-37(29-21-34)46(35-22-14-31(15-23-35)30-8-2-1-3-9-30)36-24-16-32(17-25-36)33-18-26-38(27-19-33)47-41-12-6-4-10-39(41)44-43(47)40-11-5-7-13-42(40)48-44/h1-29H
InChIKeyPRWDMFWLLHFQLK-UHFFFAOYSA-N
MW636.80 g/mol
LogP12.94
Rot. Bonds6

About N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline

N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline (PubChem CID 118150012) has the molecular formula C44H29FN2S and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline
PubChem CID118150012
Molecular FormulaC44H29FN2S
Molecular Weight636.80 g/mol
Exact Mass636.20
IUPAC NameN-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline
SMILESFc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5sc6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C44H29FN2S/c45-34-20-28-37(29-21-34)46(35-22-14-31(15-23-35)30-8-2-1-3-9-30)36-24-16-32(17-25-36)33-18-26-38(27-19-33)47-41-12-6-4-10-39(41)44-43(47)40-11-5-7-13-42(40)48-44/h1-29H
InChIKeyPRWDMFWLLHFQLK-UHFFFAOYSA-N
XLogP12.94
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 512.94
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]-N-(4-fluorophenyl)-4-phenylaniline?
The IUPAC name of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline (CID 118150012) is N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline?
The canonical SMILES for N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline is Fc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5sc6ccccc6c54)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline?
The InChIKey is PRWDMFWLLHFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29FN2S/c45-34-20-28-37(29-21-34)46(35-22-14-31(15-23-35)30-8-2-1-3-9-30)36-24-16-32(17-25-36)33-18-26-38(27-19-33)47-41-12-6-4-10-39(41)44-43(47)40-11-5-7-13-42(40)48-44/h1-29H.
What are the key properties of N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline?
N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline has a molecular weight of 636.80 g/mol, XLogP of 12.94, 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]-N-(4-fluorophenyl)-4-phenylaniline is sourced from PubChem (CID 118150012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).