4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine

C34H36N6 — CID 89352513

IUPAC4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(N(c2ccc(N(c3ccc(N)c(C)c3)c3ccc(N)c(C)c3)cc2)c2ccc(N)c(C)c2)ccc1N
InChIInChI=1S/C34H36N6/c1-21-17-27(9-13-31(21)35)39(28-10-14-32(36)22(2)18-28)25-5-7-26(8-6-25)40(29-11-15-33(37)23(3)19-29)30-12-16-34(38)24(4)20-30/h5-20H,35-38H2,1-4H3
InChIKeyJDFGBXMDWWJHDW-UHFFFAOYSA-N
MW528.70 g/mol
LogP8.19
Rot. Bonds6

About 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine

4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine (PubChem CID 89352513) has the molecular formula C34H36N6 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine
PubChem CID89352513
Molecular FormulaC34H36N6
Molecular Weight528.70 g/mol
Exact Mass528.30
IUPAC Name4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(N(c2ccc(N(c3ccc(N)c(C)c3)c3ccc(N)c(C)c3)cc2)c2ccc(N)c(C)c2)ccc1N
InChIInChI=1S/C34H36N6/c1-21-17-27(9-13-31(21)35)39(28-10-14-32(36)22(2)18-28)25-5-7-26(8-6-25)40(29-11-15-33(37)23(3)19-29)30-12-16-34(38)24(4)20-30/h5-20H,35-38H2,1-4H3
InChIKeyJDFGBXMDWWJHDW-UHFFFAOYSA-N
XLogP8.19
TPSA110.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine (CID 89352513) is 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine is Cc1cc(N(c2ccc(N(c3ccc(N)c(C)c3)c3ccc(N)c(C)c3)cc2)c2ccc(N)c(C)c2)ccc1N.
What is the InChIKey of 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine?
The InChIKey is JDFGBXMDWWJHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6/c1-21-17-27(9-13-31(21)35)39(28-10-14-32(36)22(2)18-28)25-5-7-26(8-6-25)40(29-11-15-33(37)23(3)19-29)30-12-16-34(38)24(4)20-30/h5-20H,35-38H2,1-4H3.
What are the key properties of 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine?
4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine has a molecular weight of 528.70 g/mol, XLogP of 8.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 89352513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).