3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline

C40H36N2O4S — CID 18996734

IUPAC3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cccc(Sc3cccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c3)c2)cc1
InChIInChI=1S/C40H36N2O4S/c1-43-35-19-11-29(12-20-35)41(30-13-21-36(44-2)22-14-30)33-7-5-9-39(27-33)47-40-10-6-8-34(28-40)42(31-15-23-37(45-3)24-16-31)32-17-25-38(46-4)26-18-32/h5-28H,1-4H3
InChIKeySOLOGTPUQZOGEI-UHFFFAOYSA-N
MW640.80 g/mol
LogP10.81
Rot. Bonds12

About 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline

3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 18996734) has the molecular formula C40H36N2O4S and a molecular weight of 640.80 g/mol. Its IUPAC name is 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline
PubChem CID18996734
Molecular FormulaC40H36N2O4S
Molecular Weight640.80 g/mol
Exact Mass640.24
IUPAC Name3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cccc(Sc3cccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c3)c2)cc1
InChIInChI=1S/C40H36N2O4S/c1-43-35-19-11-29(12-20-35)41(30-13-21-36(44-2)22-14-30)33-7-5-9-39(27-33)47-40-10-6-8-34(28-40)42(31-15-23-37(45-3)24-16-31)32-17-25-38(46-4)26-18-32/h5-28H,1-4H3
InChIKeySOLOGTPUQZOGEI-UHFFFAOYSA-N
XLogP10.81
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline (CID 18996734) is 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2cccc(Sc3cccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c3)c2)cc1.
What is the InChIKey of 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is SOLOGTPUQZOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4S/c1-43-35-19-11-29(12-20-35)41(30-13-21-36(44-2)22-14-30)33-7-5-9-39(27-33)47-40-10-6-8-34(28-40)42(31-15-23-37(45-3)24-16-31)32-17-25-38(46-4)26-18-32/h5-28H,1-4H3.
What are the key properties of 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline?
3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 640.80 g/mol, XLogP of 10.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]sulfanyl-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 18996734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).