2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione

C34H32N4O2 — CID 130476113

IUPAC2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione
SMILESCc1cc(-c2ccc(NC3=CC(=O)C(Nc4ccc(-c5ccc(N)c(C)c5)cc4C)=CC3=O)c(C)c2)ccc1N
InChIInChI=1S/C34H32N4O2/c1-19-13-23(5-9-27(19)35)25-7-11-29(21(3)15-25)37-31-17-34(40)32(18-33(31)39)38-30-12-8-26(16-22(30)4)24-6-10-28(36)20(2)14-24/h5-18,37-38H,35-36H2,1-4H3
InChIKeyONUNBTZLISOYRH-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.86
Rot. Bonds6

About 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 130476113) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione
PubChem CID130476113
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC Name2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione
SMILESCc1cc(-c2ccc(NC3=CC(=O)C(Nc4ccc(-c5ccc(N)c(C)c5)cc4C)=CC3=O)c(C)c2)ccc1N
InChIInChI=1S/C34H32N4O2/c1-19-13-23(5-9-27(19)35)25-7-11-29(21(3)15-25)37-31-17-34(40)32(18-33(31)39)38-30-12-8-26(16-22(30)4)24-6-10-28(36)20(2)14-24/h5-18,37-38H,35-36H2,1-4H3
InChIKeyONUNBTZLISOYRH-UHFFFAOYSA-N
XLogP6.86
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione (CID 130476113) is 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione is Cc1cc(-c2ccc(NC3=CC(=O)C(Nc4ccc(-c5ccc(N)c(C)c5)cc4C)=CC3=O)c(C)c2)ccc1N.
What is the InChIKey of 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ONUNBTZLISOYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2/c1-19-13-23(5-9-27(19)35)25-7-11-29(21(3)15-25)37-31-17-34(40)32(18-33(31)39)38-30-12-8-26(16-22(30)4)24-6-10-28(36)20(2)14-24/h5-18,37-38H,35-36H2,1-4H3.
What are the key properties of 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 528.66 g/mol, XLogP of 6.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 130476113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).