3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione

C37H28N2O3 — CID 162417207

IUPAC3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
SMILESCc1ccc(N2C3=C(C(=O)c4ccccc4C3=O)C(c3ccccc3)c3c2cc(C)n(-c2ccc(C)cc2)c3=O)cc1
InChIInChI=1S/C37H28N2O3/c1-22-13-17-26(18-14-22)38-24(3)21-30-32(37(38)42)31(25-9-5-4-6-10-25)33-34(39(30)27-19-15-23(2)16-20-27)36(41)29-12-8-7-11-28(29)35(33)40/h4-21,31H,1-3H3
InChIKeyVXPVWFRYVOJJMN-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.38
Rot. Bonds3

About 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione

3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione (PubChem CID 162417207) has the molecular formula C37H28N2O3 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione.

Molecular Properties

Compound Name3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
PubChem CID162417207
Molecular FormulaC37H28N2O3
Molecular Weight548.64 g/mol
Exact Mass548.21
IUPAC Name3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
SMILESCc1ccc(N2C3=C(C(=O)c4ccccc4C3=O)C(c3ccccc3)c3c2cc(C)n(-c2ccc(C)cc2)c3=O)cc1
InChIInChI=1S/C37H28N2O3/c1-22-13-17-26(18-14-22)38-24(3)21-30-32(37(38)42)31(25-9-5-4-6-10-25)33-34(39(30)27-19-15-23(2)16-20-27)36(41)29-12-8-7-11-28(29)35(33)40/h4-21,31H,1-3H3
InChIKeyVXPVWFRYVOJJMN-UHFFFAOYSA-N
XLogP7.38
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101495322
(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
The IUPAC name of 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione (CID 162417207) is 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione.
What is the SMILES notation for 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
The canonical SMILES for 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione is Cc1ccc(N2C3=C(C(=O)c4ccccc4C3=O)C(c3ccccc3)c3c2cc(C)n(-c2ccc(C)cc2)c3=O)cc1.
What is the InChIKey of 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
The InChIKey is VXPVWFRYVOJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O3/c1-22-13-17-26(18-14-22)38-24(3)21-30-32(37(38)42)31(25-9-5-4-6-10-25)33-34(39(30)27-19-15-23(2)16-20-27)36(41)29-12-8-7-11-28(29)35(33)40/h4-21,31H,1-3H3.
What are the key properties of 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione has a molecular weight of 548.64 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione is sourced from PubChem (CID 162417207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).