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

C40H37N3O8 — CID 101140684

IUPACditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C40H37N3O8/c1-37(2,3)50-35(44)33-34(36(45)51-38(4,5)6)41-20-19-24-13-7-10-16-30(24)40(41,25-21-26(42(46)47)23-27(22-25)43(48)49)39(33)31-17-11-8-14-28(31)29-15-9-12-18-32(29)39/h7-18,21-23H,19-20H2,1-6H3
InChIKeyWTGJGZCYOZSSLA-UHFFFAOYSA-N
MW687.75 g/mol
LogP7.52
Rot. Bonds5

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

ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140684) has the molecular formula C40H37N3O8 and a molecular weight of 687.75 g/mol. Its IUPAC name is ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140684
Molecular FormulaC40H37N3O8
Molecular Weight687.75 g/mol
Exact Mass687.26
IUPAC Nameditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C40H37N3O8/c1-37(2,3)50-35(44)33-34(36(45)51-38(4,5)6)41-20-19-24-13-7-10-16-30(24)40(41,25-21-26(42(46)47)23-27(22-25)43(48)49)39(33)31-17-11-8-14-28(31)29-15-9-12-18-32(29)39/h7-18,21-23H,19-20H2,1-6H3
InChIKeyWTGJGZCYOZSSLA-UHFFFAOYSA-N
XLogP7.52
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 57.52
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 ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140684) is ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is WTGJGZCYOZSSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O8/c1-37(2,3)50-35(44)33-34(36(45)51-38(4,5)6)41-20-19-24-13-7-10-16-30(24)40(41,25-21-26(42(46)47)23-27(22-25)43(48)49)39(33)31-17-11-8-14-28(31)29-15-9-12-18-32(29)39/h7-18,21-23H,19-20H2,1-6H3.
What are the key properties of ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 687.75 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).