1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione

C33H22N2O2 — CID 132563169

IUPAC1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione
SMILESCN1N=C(c2ccc3ccccc3c2)C(c2ccc3ccccc3c2)C2=C1c1ccccc1C(=O)C2=O
InChIInChI=1S/C33H22N2O2/c1-35-31-26-12-6-7-13-27(26)32(36)33(37)29(31)28(24-16-14-20-8-2-4-10-22(20)18-24)30(34-35)25-17-15-21-9-3-5-11-23(21)19-25/h2-19,28H,1H3
InChIKeyKUNKWGAYKUVONZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.60
Rot. Bonds2

About 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione

1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione (PubChem CID 132563169) has the molecular formula C33H22N2O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione.

Molecular Properties

Compound Name1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione
PubChem CID132563169
Molecular FormulaC33H22N2O2
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Name1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione
SMILESCN1N=C(c2ccc3ccccc3c2)C(c2ccc3ccccc3c2)C2=C1c1ccccc1C(=O)C2=O
InChIInChI=1S/C33H22N2O2/c1-35-31-26-12-6-7-13-27(26)32(36)33(37)29(31)28(24-16-14-20-8-2-4-10-22(20)18-24)30(34-35)25-17-15-21-9-3-5-11-23(21)19-25/h2-19,28H,1H3
InChIKeyKUNKWGAYKUVONZ-UHFFFAOYSA-N
XLogP6.60
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(naphthalen-2-ylmethyl)phthalazin-1(2H)-one
CID 15959086
2-methyl-4-(naphthalen-1-ylmethyl)phthalazin-1(2H)-one
CID 15959085
2-Ethyl-4-(naphthalen-2-ylmethyl)phthalazin-1-one
CID 44410996
2-Butyl-4-(naphthalen-2-ylmethyl)phthalazin-1-one
CID 44411282
2-Acetyl-4-phenanthren-9-ylphthalazin-1-one
CID 12435273
(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
CID 134877237
1-(4-methylbenzoyl)-3-(naphthalen-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 22310370
1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine
CID 123952908
N-(naphthalen-1-ylmethylideneamino)-N-(3-oxo-2,3-diphenylpropyl)benzamide
CID 155672424
1,1-bis(3-methylphenyl)-N-phenylmethanimine;1,1-bis(4-methylphenyl)-N-phenylmethanimine;6,19-dimethylheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaene-9,22-dione;1-(2,5-dimethylphenyl)-N-methyl-1-phenylmethanimine;1-(2,5-dimethylphenyl)-N-phenylethanimine;N-methyl-1,1-bis(3-methylphenyl)methanimine;N-methyl-1,1-bis(4-methylphenyl)methanimine
CID 161023086
2-(2-Naphthylmethyl)-4-phenyl-2-hydrophthalazin-1-one
CID 1520188
2-[2-(2-Naphthyl)-2-oxoethyl]-4-phenyl-1(2H)-phthalazinone
CID 1520189

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione?
The IUPAC name of 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione (CID 132563169) is 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione.
What is the SMILES notation for 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione?
The canonical SMILES for 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione is CN1N=C(c2ccc3ccccc3c2)C(c2ccc3ccccc3c2)C2=C1c1ccccc1C(=O)C2=O.
What is the InChIKey of 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione?
The InChIKey is KUNKWGAYKUVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O2/c1-35-31-26-12-6-7-13-27(26)32(36)33(37)29(31)28(24-16-14-20-8-2-4-10-22(20)18-24)30(34-35)25-17-15-21-9-3-5-11-23(21)19-25/h2-19,28H,1H3.
What are the key properties of 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione?
1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione has a molecular weight of 478.55 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione is sourced from PubChem (CID 132563169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).