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

C36H27Cl2N3O8 — CID 101140682

IUPACdiethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(c3cc(Cl)ccc3-c3ccc(Cl)cc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C36H27Cl2N3O8/c1-3-48-33(42)31-32(34(43)49-4-2)39-14-13-20-7-5-6-8-28(20)36(39,21-15-24(40(44)45)19-25(16-21)41(46)47)35(31)29-17-22(37)9-11-26(29)27-12-10-23(38)18-30(27)35/h5-12,15-19H,3-4,13-14H2,1-2H3
InChIKeyNTAQQFLAZMVZLR-UHFFFAOYSA-N
MW700.53 g/mol
LogP7.27
Rot. Bonds7

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

diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140682) has the molecular formula C36H27Cl2N3O8 and a molecular weight of 700.53 g/mol. Its IUPAC name is diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140682
Molecular FormulaC36H27Cl2N3O8
Molecular Weight700.53 g/mol
Exact Mass699.12
IUPAC Namediethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(c3cc(Cl)ccc3-c3ccc(Cl)cc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C36H27Cl2N3O8/c1-3-48-33(42)31-32(34(43)49-4-2)39-14-13-20-7-5-6-8-28(20)36(39,21-15-24(40(44)45)19-25(16-21)41(46)47)35(31)29-17-22(37)9-11-26(29)27-12-10-23(38)18-30(27)35/h5-12,15-19H,3-4,13-14H2,1-2H3
InChIKeyNTAQQFLAZMVZLR-UHFFFAOYSA-N
XLogP7.27
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.53
LogP ≤ 57.27
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 diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140682) is diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(c3cc(Cl)ccc3-c3ccc(Cl)cc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is NTAQQFLAZMVZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl2N3O8/c1-3-48-33(42)31-32(34(43)49-4-2)39-14-13-20-7-5-6-8-28(20)36(39,21-15-24(40(44)45)19-25(16-21)41(46)47)35(31)29-17-22(37)9-11-26(29)27-12-10-23(38)18-30(27)35/h5-12,15-19H,3-4,13-14H2,1-2H3.
What are the key properties of diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 700.53 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).