dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C34H23Br2N3O8 — CID 101140681

IUPACdimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3cc(Br)ccc3-c3ccc(Br)cc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C34H23Br2N3O8/c1-46-31(40)29-30(32(41)47-2)37-12-11-18-5-3-4-6-26(18)34(37,19-13-22(38(42)43)17-23(14-19)39(44)45)33(29)27-15-20(35)7-9-24(27)25-10-8-21(36)16-28(25)33/h3-10,13-17H,11-12H2,1-2H3
InChIKeyOOPADKMNVJQAAW-UHFFFAOYSA-N
MW761.38 g/mol
LogP6.71
Rot. Bonds5

About dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140681) has the molecular formula C34H23Br2N3O8 and a molecular weight of 761.38 g/mol. Its IUPAC name is dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140681
Molecular FormulaC34H23Br2N3O8
Molecular Weight761.38 g/mol
Exact Mass758.99
IUPAC Namedimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3cc(Br)ccc3-c3ccc(Br)cc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C34H23Br2N3O8/c1-46-31(40)29-30(32(41)47-2)37-12-11-18-5-3-4-6-26(18)34(37,19-13-22(38(42)43)17-23(14-19)39(44)45)33(29)27-15-20(35)7-9-24(27)25-10-8-21(36)16-28(25)33/h3-10,13-17H,11-12H2,1-2H3
InChIKeyOOPADKMNVJQAAW-UHFFFAOYSA-N
XLogP6.71
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.38
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140681) is dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3cc(Br)ccc3-c3ccc(Br)cc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is OOPADKMNVJQAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23Br2N3O8/c1-46-31(40)29-30(32(41)47-2)37-12-11-18-5-3-4-6-26(18)34(37,19-13-22(38(42)43)17-23(14-19)39(44)45)33(29)27-15-20(35)7-9-24(27)25-10-8-21(36)16-28(25)33/h3-10,13-17H,11-12H2,1-2H3.
What are the key properties of dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 761.38 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).