4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine

C18H16N6 — CID 174009344

IUPAC4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine
SMILES[H]/N=C1\C=CC(N=C2C=CC(=Nc3ccc(N)c(N)c3)C=C2)=C\C1=N/[H]
InChIInChI=1S/C18H16N6/c19-15-7-5-13(9-17(15)21)23-11-1-2-12(4-3-11)24-14-6-8-16(20)18(22)10-14/h1-10,19,21H,20,22H2/b19-15+,21-17+,23-11-,24-12+
InChIKeyFUYILVLYTLOIMN-NVVKFYHRSA-N
MW316.37 g/mol
LogP2.98
Rot. Bonds2

About 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine

4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine (PubChem CID 174009344) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine
PubChem CID174009344
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine
SMILES[H]/N=C1\C=CC(N=C2C=CC(=Nc3ccc(N)c(N)c3)C=C2)=C\C1=N/[H]
InChIInChI=1S/C18H16N6/c19-15-7-5-13(9-17(15)21)23-11-1-2-12(4-3-11)24-14-6-8-16(20)18(22)10-14/h1-10,19,21H,20,22H2/b19-15+,21-17+,23-11-,24-12+
InChIKeyFUYILVLYTLOIMN-NVVKFYHRSA-N
XLogP2.98
TPSA124.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', '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 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine?
The IUPAC name of 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine (CID 174009344) is 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine.
What is the SMILES notation for 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine?
The canonical SMILES for 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine is [H]/N=C1\C=CC(N=C2C=CC(=Nc3ccc(N)c(N)c3)C=C2)=C\C1=N/[H].
What is the InChIKey of 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine?
The InChIKey is FUYILVLYTLOIMN-NVVKFYHRSA-N. The full InChI is InChI=1S/C18H16N6/c19-15-7-5-13(9-17(15)21)23-11-1-2-12(4-3-11)24-14-6-8-16(20)18(22)10-14/h1-10,19,21H,20,22H2/b19-15+,21-17+,23-11-,24-12+.
What are the key properties of 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine?
4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine has a molecular weight of 316.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine is sourced from PubChem (CID 174009344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).