aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one

C25H20N4O — CID 144936377

IUPACaniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one
SMILESNc1ccccc1.[H]/N=C1/C=C(n2c3ccccc3c(=O)c3ccccc32)C=C/C1=N\[H]
InChIInChI=1S/C19H13N3O.C6H7N/c20-15-10-9-12(11-16(15)21)22-17-7-3-1-5-13(17)19(23)14-6-2-4-8-18(14)22;7-6-4-2-1-3-5-6/h1-11,20-21H;1-5H,7H2/b20-15+,21-16-;
InChIKeyJBEXWLZCNRIKBG-AOIZJPEBSA-N
MW392.46 g/mol
LogP4.87
Rot. Bonds1

About aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one

aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one (PubChem CID 144936377) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one.

Molecular Properties

Compound Nameaniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one
PubChem CID144936377
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Nameaniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one
SMILESNc1ccccc1.[H]/N=C1/C=C(n2c3ccccc3c(=O)c3ccccc32)C=C/C1=N\[H]
InChIInChI=1S/C19H13N3O.C6H7N/c20-15-10-9-12(11-16(15)21)22-17-7-3-1-5-13(17)19(23)14-6-2-4-8-18(14)22;7-6-4-2-1-3-5-6/h1-11,20-21H;1-5H,7H2/b20-15+,21-16-;
InChIKeyJBEXWLZCNRIKBG-AOIZJPEBSA-N
XLogP4.87
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

aniline;4-(10-phenylphenazin-5-yl)cyclohexa-3,5-diene-1,2-diimine
CID 144936370
aniline;thioxanthen-9-one
CID 157172339
5,7-diphenylquinolino[3,2-b]acridine-12,14-dione
CID 146333918
aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine
CID 144936357
5,12-diaminoquinolino[2,3-b]acridine-7,14-dione
CID 20821728
2-amino-3-(9-oxoacridin-10-yl)propanoic acid
CID 65443403
aniline;9-(4-ethynylphenyl)carbazole
CID 174583422
10-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]acridin-9-one
CID 91612597
4-indol-1-ylaniline;naphthalene-1,2-diimine
CID 144936362
aniline;niobium
CID 161015220
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637

Frequently Asked Questions

What is the IUPAC name of aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one?
The IUPAC name of aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one (CID 144936377) is aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one.
What is the SMILES notation for aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one?
The canonical SMILES for aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one is Nc1ccccc1.[H]/N=C1/C=C(n2c3ccccc3c(=O)c3ccccc32)C=C/C1=N\[H].
What is the InChIKey of aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one?
The InChIKey is JBEXWLZCNRIKBG-AOIZJPEBSA-N. The full InChI is InChI=1S/C19H13N3O.C6H7N/c20-15-10-9-12(11-16(15)21)22-17-7-3-1-5-13(17)19(23)14-6-2-4-8-18(14)22;7-6-4-2-1-3-5-6/h1-11,20-21H;1-5H,7H2/b20-15+,21-16-;.
What are the key properties of aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one?
aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one has a molecular weight of 392.46 g/mol, XLogP of 4.87, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;10-(3,4-diiminocyclohexa-1,5-dien-1-yl)acridin-9-one is sourced from PubChem (CID 144936377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).