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

C38H33N3O8 — CID 101140683

IUPACdipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C38H33N3O8/c1-22(2)48-35(42)33-34(36(43)49-23(3)4)39-18-17-24-11-5-8-14-30(24)38(39,25-19-26(40(44)45)21-27(20-25)41(46)47)37(33)31-15-9-6-12-28(31)29-13-7-10-16-32(29)37/h5-16,19-23H,17-18H2,1-4H3
InChIKeyGDCKTEWQIYIQPY-UHFFFAOYSA-N
MW659.70 g/mol
LogP6.74
Rot. Bonds7

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

dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140683) has the molecular formula C38H33N3O8 and a molecular weight of 659.70 g/mol. Its IUPAC name is dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140683
Molecular FormulaC38H33N3O8
Molecular Weight659.70 g/mol
Exact Mass659.23
IUPAC Namedipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C38H33N3O8/c1-22(2)48-35(42)33-34(36(43)49-23(3)4)39-18-17-24-11-5-8-14-30(24)38(39,25-19-26(40(44)45)21-27(20-25)41(46)47)37(33)31-15-9-6-12-28(31)29-13-7-10-16-32(29)37/h5-16,19-23H,17-18H2,1-4H3
InChIKeyGDCKTEWQIYIQPY-UHFFFAOYSA-N
XLogP6.74
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 56.74
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 dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140683) is dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is CC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is GDCKTEWQIYIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O8/c1-22(2)48-35(42)33-34(36(43)49-23(3)4)39-18-17-24-11-5-8-14-30(24)38(39,25-19-26(40(44)45)21-27(20-25)41(46)47)37(33)31-15-9-6-12-28(31)29-13-7-10-16-32(29)37/h5-16,19-23H,17-18H2,1-4H3.
What are the key properties of dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 659.70 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).