12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione

C35H23BrN2O3 — CID 162417200

IUPAC12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
SMILESCc1cc2c(c(=O)n1-c1ccccc1)C(c1cccc(Br)c1)C1=C(C(=O)c3ccccc3C1=O)N2c1ccccc1
InChIInChI=1S/C35H23BrN2O3/c1-21-19-28-30(35(41)37(21)24-13-4-2-5-14-24)29(22-11-10-12-23(36)20-22)31-32(38(28)25-15-6-3-7-16-25)34(40)27-18-9-8-17-26(27)33(31)39/h2-20,29H,1H3
InChIKeyNBPQBFVYLCBNPI-UHFFFAOYSA-N
MW599.48 g/mol
LogP7.53
Rot. Bonds3

About 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione

12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione (PubChem CID 162417200) has the molecular formula C35H23BrN2O3 and a molecular weight of 599.48 g/mol. Its IUPAC name is 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione.

Molecular Properties

Compound Name12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
PubChem CID162417200
Molecular FormulaC35H23BrN2O3
Molecular Weight599.48 g/mol
Exact Mass598.09
IUPAC Name12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
SMILESCc1cc2c(c(=O)n1-c1ccccc1)C(c1cccc(Br)c1)C1=C(C(=O)c3ccccc3C1=O)N2c1ccccc1
InChIInChI=1S/C35H23BrN2O3/c1-21-19-28-30(35(41)37(21)24-13-4-2-5-14-24)29(22-11-10-12-23(36)20-22)31-32(38(28)25-15-6-3-7-16-25)34(40)27-18-9-8-17-26(27)33(31)39/h2-20,29H,1H3
InChIKeyNBPQBFVYLCBNPI-UHFFFAOYSA-N
XLogP7.53
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 57.53
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

3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
CID 162417207
2,5-bis(3-chlorophenyl)-3-methyl-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
CID 162417212
2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 122374845
3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione
CID 132563166
4-(3-bromophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 3554989
(3R,3aS,6aS)-3-(3-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99733692
1-(3-bromophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124840
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
2-(3-bromophenyl)-3-phenyliminoinden-1-one
CID 2848521
4-(3-bromophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540237
3-methyl-2-phenyl-6H-isochromeno[4,3-c]pyridin-1-one
CID 132933509
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688

Frequently Asked Questions

What is the IUPAC name of 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
The IUPAC name of 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione (CID 162417200) is 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione.
What is the SMILES notation for 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
The canonical SMILES for 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione is Cc1cc2c(c(=O)n1-c1ccccc1)C(c1cccc(Br)c1)C1=C(C(=O)c3ccccc3C1=O)N2c1ccccc1.
What is the InChIKey of 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
The InChIKey is NBPQBFVYLCBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23BrN2O3/c1-21-19-28-30(35(41)37(21)24-13-4-2-5-14-24)29(22-11-10-12-23(36)20-22)31-32(38(28)25-15-6-3-7-16-25)34(40)27-18-9-8-17-26(27)33(31)39/h2-20,29H,1H3.
What are the key properties of 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione?
12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione has a molecular weight of 599.48 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione is sourced from PubChem (CID 162417200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).