N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline

C36H28N2S — CID 175066969

IUPACN,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline
SMILESC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3SC4=CC=CC=C4N(C5=CC=CC=C5)C6=CC=CC=C6
InChIInChI=1S/C36H28N2S/c1-5-17-29(18-6-1)37(30-19-7-2-8-20-30)33-25-13-15-27-35(33)39-36-28-16-14-26-34(36)38(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
InChIKeyYRZXQVZBXVXZMO-UHFFFAOYSA-N
MW520.70 g/mol
LogP10.50
Rot. Bonds8

About N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline

N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline (PubChem CID 175066969) has the molecular formula C36H28N2S and a molecular weight of 520.70 g/mol. Its IUPAC name is N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline.

Molecular Properties

Compound NameN,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline
PubChem CID175066969
Molecular FormulaC36H28N2S
Molecular Weight520.70 g/mol
Exact Mass520.20
IUPAC NameN,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline
SMILESC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3SC4=CC=CC=C4N(C5=CC=CC=C5)C6=CC=CC=C6
InChIInChI=1S/C36H28N2S/c1-5-17-29(18-6-1)37(30-19-7-2-8-20-30)33-25-13-15-27-35(33)39-36-28-16-14-26-34(36)38(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
InChIKeyYRZXQVZBXVXZMO-UHFFFAOYSA-N
XLogP10.50
TPSA31.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity594

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline?
The IUPAC name of N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline (CID 175066969) is N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline.
What is the SMILES notation for N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline?
The canonical SMILES for N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline is C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3SC4=CC=CC=C4N(C5=CC=CC=C5)C6=CC=CC=C6.
What is the InChIKey of N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline?
The InChIKey is YRZXQVZBXVXZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2S/c1-5-17-29(18-6-1)37(30-19-7-2-8-20-30)33-25-13-15-27-35(33)39-36-28-16-14-26-34(36)38(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H.
What are the key properties of N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline?
N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline has a molecular weight of 520.70 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-2-[2-(N-phenylanilino)phenyl]sulfanylaniline is sourced from PubChem (CID 175066969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).