5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione

C26H22N4O2 — CID 15499194

IUPAC5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(NC1CCCCC1)cc1c2nnn1-c1ccccc1
InChIInChI=1S/C26H22N4O2/c31-25-18-13-7-8-14-19(18)26(32)23-22(25)20(27-16-9-3-1-4-10-16)15-21-24(23)28-29-30(21)17-11-5-2-6-12-17/h2,5-8,11-16,27H,1,3-4,9-10H2
InChIKeyMHOAYMDBOLBNOI-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.94
Rot. Bonds3

About 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione

5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione (PubChem CID 15499194) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione.

Molecular Properties

Compound Name5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione
PubChem CID15499194
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(NC1CCCCC1)cc1c2nnn1-c1ccccc1
InChIInChI=1S/C26H22N4O2/c31-25-18-13-7-8-14-19(18)26(32)23-22(25)20(27-16-9-3-1-4-10-16)15-21-24(23)28-29-30(21)17-11-5-2-6-12-17/h2,5-8,11-16,27H,1,3-4,9-10H2
InChIKeyMHOAYMDBOLBNOI-UHFFFAOYSA-N
XLogP4.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione?
The IUPAC name of 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione (CID 15499194) is 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione.
What is the SMILES notation for 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione?
The canonical SMILES for 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1c(NC1CCCCC1)cc1c2nnn1-c1ccccc1.
What is the InChIKey of 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione?
The InChIKey is MHOAYMDBOLBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-25-18-13-7-8-14-19(18)26(32)23-22(25)20(27-16-9-3-1-4-10-16)15-21-24(23)28-29-30(21)17-11-5-2-6-12-17/h2,5-8,11-16,27H,1,3-4,9-10H2.
What are the key properties of 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione?
5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione has a molecular weight of 422.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-3-phenylnaphtho[3,2-e]benzotriazole-6,11-dione is sourced from PubChem (CID 15499194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).