5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C118H130Br2N10O6 — CID 160648635

IUPAC5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESC1CC1.C1CC1.C1CC1.CCN(CC)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1.CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br.CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-].CN(C)c1ccc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C29H32N2O.C27H27BrN2O.C27H27N3O3.C26H26BrN3O.3C3H6/c1-5-31(6-2)21-14-11-20(12-15-21)28-27-23(17-29(3,4)18-25(27)32)26-22-10-8-7-9-19(22)13-16-24(26)30-28;1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17;1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-20(24)28-26(25(19)23(31)15-27)17-10-12-21(29(3)4)22(13-17)30(32)33;1-26(2)13-17-23-16-6-5-11-28-19(16)8-9-20(23)29-25(24(17)22(31)14-26)15-7-10-21(30(3)4)18(27)12-15;3*1-2-3-1/h7-16,28,30H,5-6,17-18H2,1-4H3;5-13,26,29H,14-15H2,1-4H3;5-13,26,28H,14-15H2,1-4H3;5-12,25,29H,13-14H2,1-4H3;3*1-3H2
InChIKeyRKCVPSDPLZPWLU-UHFFFAOYSA-N
MW1944.21 g/mol
LogP29.98
Rot. Bonds11

About 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 160648635) has the molecular formula C118H130Br2N10O6 and a molecular weight of 1944.21 g/mol. Its IUPAC name is 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID160648635
Molecular FormulaC118H130Br2N10O6
Molecular Weight1944.21 g/mol
Exact Mass1940.85
IUPAC Name5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESC1CC1.C1CC1.C1CC1.CCN(CC)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1.CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br.CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-].CN(C)c1ccc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C29H32N2O.C27H27BrN2O.C27H27N3O3.C26H26BrN3O.3C3H6/c1-5-31(6-2)21-14-11-20(12-15-21)28-27-23(17-29(3,4)18-25(27)32)26-22-10-8-7-9-19(22)13-16-24(26)30-28;1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17;1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-20(24)28-26(25(19)23(31)15-27)17-10-12-21(29(3)4)22(13-17)30(32)33;1-26(2)13-17-23-16-6-5-11-28-19(16)8-9-20(23)29-25(24(17)22(31)14-26)15-7-10-21(30(3)4)18(27)12-15;3*1-2-3-1/h7-16,28,30H,5-6,17-18H2,1-4H3;5-13,26,29H,14-15H2,1-4H3;5-13,26,28H,14-15H2,1-4H3;5-12,25,29H,13-14H2,1-4H3;3*1-3H2
InChIKeyRKCVPSDPLZPWLU-UHFFFAOYSA-N
XLogP29.98
TPSA185.39 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001944.21
LogP ≤ 529.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one with MolForge

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Related Compounds

(5R)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 7083433
(5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 7083430
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2869172
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3098972
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3118216
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 160648635) is 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is C1CC1.C1CC1.C1CC1.CCN(CC)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1.CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br.CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-].CN(C)c1ccc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br.
What is the InChIKey of 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is RKCVPSDPLZPWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O.C27H27BrN2O.C27H27N3O3.C26H26BrN3O.3C3H6/c1-5-31(6-2)21-14-11-20(12-15-21)28-27-23(17-29(3,4)18-25(27)32)26-22-10-8-7-9-19(22)13-16-24(26)30-28;1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17;1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-20(24)28-26(25(19)23(31)15-27)17-10-12-21(29(3)4)22(13-17)30(32)33;1-26(2)13-17-23-16-6-5-11-28-19(16)8-9-20(23)29-25(24(17)22(31)14-26)15-7-10-21(30(3)4)18(27)12-15;3*1-2-3-1/h7-16,28,30H,5-6,17-18H2,1-4H3;5-13,26,29H,14-15H2,1-4H3;5-13,26,28H,14-15H2,1-4H3;5-12,25,29H,13-14H2,1-4H3;3*1-3H2.
What are the key properties of 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 1944.21 g/mol, XLogP of 29.98, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;8-[3-bromo-4-(dimethylamino)phenyl]-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one;cyclopropane;5-[4-(diethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one;5-[4-(dimethylamino)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 160648635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).