4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine

C46H42N4O2 — CID 54544956

IUPAC4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ccc(Oc3cccc(Oc4ccc(Nc5ccc(C)cc5)cc4Nc4ccc(C)cc4)c3)c(Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C46H42N4O2/c1-31-8-16-35(17-9-31)47-39-24-26-45(43(28-39)49-37-20-12-33(3)13-21-37)51-41-6-5-7-42(30-41)52-46-27-25-40(48-36-18-10-32(2)11-19-36)29-44(46)50-38-22-14-34(4)15-23-38/h5-30,47-50H,1-4H3
InChIKeyZFWKGCQCPXXINN-UHFFFAOYSA-N
MW682.87 g/mol
LogP13.48
Rot. Bonds12

About 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine

4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine (PubChem CID 54544956) has the molecular formula C46H42N4O2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
PubChem CID54544956
Molecular FormulaC46H42N4O2
Molecular Weight682.87 g/mol
Exact Mass682.33
IUPAC Name4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ccc(Oc3cccc(Oc4ccc(Nc5ccc(C)cc5)cc4Nc4ccc(C)cc4)c3)c(Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C46H42N4O2/c1-31-8-16-35(17-9-31)47-39-24-26-45(43(28-39)49-37-20-12-33(3)13-21-37)51-41-6-5-7-42(30-41)52-46-27-25-40(48-36-18-10-32(2)11-19-36)29-44(46)50-38-22-14-34(4)15-23-38/h5-30,47-50H,1-4H3
InChIKeyZFWKGCQCPXXINN-UHFFFAOYSA-N
XLogP13.48
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 513.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine (CID 54544956) is 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine is Cc1ccc(Nc2ccc(Oc3cccc(Oc4ccc(Nc5ccc(C)cc5)cc4Nc4ccc(C)cc4)c3)c(Nc3ccc(C)cc3)c2)cc1.
What is the InChIKey of 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
The InChIKey is ZFWKGCQCPXXINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O2/c1-31-8-16-35(17-9-31)47-39-24-26-45(43(28-39)49-37-20-12-33(3)13-21-37)51-41-6-5-7-42(30-41)52-46-27-25-40(48-36-18-10-32(2)11-19-36)29-44(46)50-38-22-14-34(4)15-23-38/h5-30,47-50H,1-4H3.
What are the key properties of 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine has a molecular weight of 682.87 g/mol, XLogP of 13.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 54544956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).