4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline

C45H44N2O — CID 59582745

IUPAC4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCOCC3)cc2)cc1
InChIInChI=1S/C45H44N2O/c1-33-5-17-39(18-6-33)46(40-19-7-34(2)8-20-40)43-25-13-37(14-26-43)45(29-31-48-32-30-45)38-15-27-44(28-16-38)47(41-21-9-35(3)10-22-41)42-23-11-36(4)12-24-42/h5-28H,29-32H2,1-4H3
InChIKeyBRPPZTNKIUDPHJ-UHFFFAOYSA-N
MW628.86 g/mol
LogP11.96
Rot. Bonds8

About 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline

4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 59582745) has the molecular formula C45H44N2O and a molecular weight of 628.86 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline
PubChem CID59582745
Molecular FormulaC45H44N2O
Molecular Weight628.86 g/mol
Exact Mass628.35
IUPAC Name4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCOCC3)cc2)cc1
InChIInChI=1S/C45H44N2O/c1-33-5-17-39(18-6-33)46(40-19-7-34(2)8-20-40)43-25-13-37(14-26-43)45(29-31-48-32-30-45)38-15-27-44(28-16-38)47(41-21-9-35(3)10-22-41)42-23-11-36(4)12-24-42/h5-28H,29-32H2,1-4H3
InChIKeyBRPPZTNKIUDPHJ-UHFFFAOYSA-N
XLogP11.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline?
The IUPAC name of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline (CID 59582745) is 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline.
What is the SMILES notation for 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline?
The canonical SMILES for 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCOCC3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline?
The InChIKey is BRPPZTNKIUDPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O/c1-33-5-17-39(18-6-33)46(40-19-7-34(2)8-20-40)43-25-13-37(14-26-43)45(29-31-48-32-30-45)38-15-27-44(28-16-38)47(41-21-9-35(3)10-22-41)42-23-11-36(4)12-24-42/h5-28H,29-32H2,1-4H3.
What are the key properties of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline?
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 628.86 g/mol, XLogP of 11.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 59582745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).