12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one

C24H21BrN2O — CID 139235282

IUPAC12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3cccnc3c1C2c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O/c1-24(2)12-18-21(19(28)13-24)20(14-5-8-16(25)9-6-14)22-17(27-18)10-7-15-4-3-11-26-23(15)22/h3-11,20,27H,12-13H2,1-2H3
InChIKeyDNUOTGZITDCADB-UHFFFAOYSA-N
MW433.35 g/mol
LogP6.20
Rot. Bonds1

About 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one

12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one (PubChem CID 139235282) has the molecular formula C24H21BrN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one
PubChem CID139235282
Molecular FormulaC24H21BrN2O
Molecular Weight433.35 g/mol
Exact Mass432.08
IUPAC Name12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3cccnc3c1C2c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O/c1-24(2)12-18-21(19(28)13-24)20(14-5-8-16(25)9-6-14)22-17(27-18)10-7-15-4-3-11-26-23(15)22/h3-11,20,27H,12-13H2,1-2H3
InChIKeyDNUOTGZITDCADB-UHFFFAOYSA-N
XLogP6.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one with MolForge

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Related Compounds

12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930926
11-(3-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
CID 177498923
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930889
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
12-[4-(hydroxymethyl)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269525
9,9-dimethyl-12-thiophen-3-yl-7,8,10,12-tetrahydropyrazino[2,3-a]acridin-11-one
CID 140930947
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 16761488
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one?
The IUPAC name of 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one (CID 139235282) is 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one?
The canonical SMILES for 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3cccnc3c1C2c1ccc(Br)cc1.
What is the InChIKey of 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one?
The InChIKey is DNUOTGZITDCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O/c1-24(2)12-18-21(19(28)13-24)20(14-5-8-16(25)9-6-14)22-17(27-18)10-7-15-4-3-11-26-23(15)22/h3-11,20,27H,12-13H2,1-2H3.
What are the key properties of 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one?
12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one has a molecular weight of 433.35 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one is sourced from PubChem (CID 139235282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).