bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform

C54H52Br2Cl6N4O4 — CID 139037332

IUPACbis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform
SMILESClC(Cl)Cl.ClC(Cl)Cl.O=[N+]([O-])C[C@H](c1ccccc1)[C@H]1CC[C@H]2[C@H](c3ccccc3)c3cc(Br)ccc3N[C@@H]21.O=[N+]([O-])C[C@H](c1ccccc1)[C@H]1CC[C@H]2[C@H](c3ccccc3)c3cc(Br)ccc3N[C@@H]21
InChIInChI=1S/2C26H25BrN2O2.2CHCl3/c2*27-19-11-14-24-22(15-19)25(18-9-5-2-6-10-18)21-13-12-20(26(21)28-24)23(16-29(30)31)17-7-3-1-4-8-17;2*2-1(3)4/h2*1-11,14-15,20-21,23,25-26,28H,12-13,16H2;2*1H/t2*20-,21+,23-,25+,26-;;/m11../s1
InChIKeyNQEVSASYGAWTQB-WKDZWYLBSA-N
MW1193.56 g/mol
LogP16.90
Rot. Bonds10

About bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform

bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform (PubChem CID 139037332) has the molecular formula C54H52Br2Cl6N4O4 and a molecular weight of 1193.56 g/mol. Its IUPAC name is bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform.

Molecular Properties

Compound Namebis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform
PubChem CID139037332
Molecular FormulaC54H52Br2Cl6N4O4
Molecular Weight1193.56 g/mol
Exact Mass1188.05
IUPAC Namebis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform
SMILESClC(Cl)Cl.ClC(Cl)Cl.O=[N+]([O-])C[C@H](c1ccccc1)[C@H]1CC[C@H]2[C@H](c3ccccc3)c3cc(Br)ccc3N[C@@H]21.O=[N+]([O-])C[C@H](c1ccccc1)[C@H]1CC[C@H]2[C@H](c3ccccc3)c3cc(Br)ccc3N[C@@H]21
InChIInChI=1S/2C26H25BrN2O2.2CHCl3/c2*27-19-11-14-24-22(15-19)25(18-9-5-2-6-10-18)21-13-12-20(26(21)28-24)23(16-29(30)31)17-7-3-1-4-8-17;2*2-1(3)4/h2*1-11,14-15,20-21,23,25-26,28H,12-13,16H2;2*1H/t2*20-,21+,23-,25+,26-;;/m11../s1
InChIKeyNQEVSASYGAWTQB-WKDZWYLBSA-N
XLogP16.90
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.56
LogP ≤ 516.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform with MolForge

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Related Compounds

3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline
CID 72501052
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
7-(2-nitro-1-phenylethyl)azepan-2-one
CID 18800729
(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
CID 102027090
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
(3aS,4R,9bS)-8-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6593794
[(3S,4R)-6-bromo-2-oxo-4-phenyl-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium
CID 7438739
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(2-nitro-1-phenylethyl)benzene
CID 11521460
(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
CID 71479510

Frequently Asked Questions

What is the IUPAC name of bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform?
The IUPAC name of bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform (CID 139037332) is bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform.
What is the SMILES notation for bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform?
The canonical SMILES for bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform is ClC(Cl)Cl.ClC(Cl)Cl.O=[N+]([O-])C[C@H](c1ccccc1)[C@H]1CC[C@H]2[C@H](c3ccccc3)c3cc(Br)ccc3N[C@@H]21.O=[N+]([O-])C[C@H](c1ccccc1)[C@H]1CC[C@H]2[C@H](c3ccccc3)c3cc(Br)ccc3N[C@@H]21.
What is the InChIKey of bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform?
The InChIKey is NQEVSASYGAWTQB-WKDZWYLBSA-N. The full InChI is InChI=1S/2C26H25BrN2O2.2CHCl3/c2*27-19-11-14-24-22(15-19)25(18-9-5-2-6-10-18)21-13-12-20(26(21)28-24)23(16-29(30)31)17-7-3-1-4-8-17;2*2-1(3)4/h2*1-11,14-15,20-21,23,25-26,28H,12-13,16H2;2*1H/t2*20-,21+,23-,25+,26-;;/m11../s1.
What are the key properties of bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform?
bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform has a molecular weight of 1193.56 g/mol, XLogP of 16.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform is sourced from PubChem (CID 139037332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).