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

C34H25N3O8 — CID 101140679

IUPACdimethyl 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(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C34H25N3O8/c1-44-31(38)29-30(32(39)45-2)35-16-15-20-9-3-6-12-26(20)34(35,21-17-22(36(40)41)19-23(18-21)37(42)43)33(29)27-13-7-4-10-24(27)25-11-5-8-14-28(25)33/h3-14,17-19H,15-16H2,1-2H3
InChIKeyFYBQSKZDEYTRSP-UHFFFAOYSA-N
MW603.59 g/mol
LogP5.19
Rot. Bonds5

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

dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140679) has the molecular formula C34H25N3O8 and a molecular weight of 603.59 g/mol. Its IUPAC name is dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140679
Molecular FormulaC34H25N3O8
Molecular Weight603.59 g/mol
Exact Mass603.16
IUPAC Namedimethyl 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(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C34H25N3O8/c1-44-31(38)29-30(32(39)45-2)35-16-15-20-9-3-6-12-26(20)34(35,21-17-22(36(40)41)19-23(18-21)37(42)43)33(29)27-13-7-4-10-24(27)25-11-5-8-14-28(25)33/h3-14,17-19H,15-16H2,1-2H3
InChIKeyFYBQSKZDEYTRSP-UHFFFAOYSA-N
XLogP5.19
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 55.19
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140679) is dimethyl 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 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dimethyl 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(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is FYBQSKZDEYTRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O8/c1-44-31(38)29-30(32(39)45-2)35-16-15-20-9-3-6-12-26(20)34(35,21-17-22(36(40)41)19-23(18-21)37(42)43)33(29)27-13-7-4-10-24(27)25-11-5-8-14-28(25)33/h3-14,17-19H,15-16H2,1-2H3.
What are the key properties of dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 603.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).