5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine

C24H22N6 — CID 132562966

IUPAC5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2ccccc2)C=C1c1cc(Nc2ccccc2)c(N)cc1N
InChIInChI=1S/C24H22N6/c25-19-13-21(27)23(29-15-7-3-1-4-8-15)11-17(19)18-12-24(22(28)14-20(18)26)30-16-9-5-2-6-10-16/h1-14,25,30H,26-28H2/b25-19+,29-23+
InChIKeyFARQDOKVQWXIRA-VLOXHBLHSA-N
MW394.48 g/mol
LogP4.63
Rot. Bonds4

About 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine

5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine (PubChem CID 132562966) has the molecular formula C24H22N6 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine
PubChem CID132562966
Molecular FormulaC24H22N6
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2ccccc2)C=C1c1cc(Nc2ccccc2)c(N)cc1N
InChIInChI=1S/C24H22N6/c25-19-13-21(27)23(29-15-7-3-1-4-8-15)11-17(19)18-12-24(22(28)14-20(18)26)30-16-9-5-2-6-10-16/h1-14,25,30H,26-28H2/b25-19+,29-23+
InChIKeyFARQDOKVQWXIRA-VLOXHBLHSA-N
XLogP4.63
TPSA126.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.63
H-Bond Donors ≤ 55
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine?
The IUPAC name of 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine (CID 132562966) is 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine.
What is the SMILES notation for 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine?
The canonical SMILES for 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine is [H]/N=C1\C=C(N)/C(=N/c2ccccc2)C=C1c1cc(Nc2ccccc2)c(N)cc1N.
What is the InChIKey of 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine?
The InChIKey is FARQDOKVQWXIRA-VLOXHBLHSA-N. The full InChI is InChI=1S/C24H22N6/c25-19-13-21(27)23(29-15-7-3-1-4-8-15)11-17(19)18-12-24(22(28)14-20(18)26)30-16-9-5-2-6-10-16/h1-14,25,30H,26-28H2/b25-19+,29-23+.
What are the key properties of 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine?
5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine has a molecular weight of 394.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine is sourced from PubChem (CID 132562966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).