N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline

C39H33BrN2O2 — CID 71219114

IUPACN-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H33BrN2O2/c1-28-4-12-32(13-5-28)41(36-20-24-38(43-2)25-21-36)33-14-6-29(7-15-33)30-8-16-34(17-9-30)42(35-18-10-31(40)11-19-35)37-22-26-39(44-3)27-23-37/h4-27H,1-3H3
InChIKeyUDVOPHNSIJMUBS-UHFFFAOYSA-N
MW641.61 g/mol
LogP11.38
Rot. Bonds9

About N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline

N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline (PubChem CID 71219114) has the molecular formula C39H33BrN2O2 and a molecular weight of 641.61 g/mol. Its IUPAC name is N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline.

Molecular Properties

Compound NameN-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
PubChem CID71219114
Molecular FormulaC39H33BrN2O2
Molecular Weight641.61 g/mol
Exact Mass640.17
IUPAC NameN-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H33BrN2O2/c1-28-4-12-32(13-5-28)41(36-20-24-38(43-2)25-21-36)33-14-6-29(7-15-33)30-8-16-34(17-9-30)42(35-18-10-31(40)11-19-35)37-22-26-39(44-3)27-23-37/h4-27H,1-3H3
InChIKeyUDVOPHNSIJMUBS-UHFFFAOYSA-N
XLogP11.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.61
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?
The IUPAC name of N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline (CID 71219114) is N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline.
What is the SMILES notation for N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?
The canonical SMILES for N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline is COc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?
The InChIKey is UDVOPHNSIJMUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BrN2O2/c1-28-4-12-32(13-5-28)41(36-20-24-38(43-2)25-21-36)33-14-6-29(7-15-33)30-8-16-34(17-9-30)42(35-18-10-31(40)11-19-35)37-22-26-39(44-3)27-23-37/h4-27H,1-3H3.
What are the key properties of N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?
N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline has a molecular weight of 641.61 g/mol, XLogP of 11.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline is sourced from PubChem (CID 71219114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).