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

C44H41N3O8 — CID 101140671

IUPACdicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1=C(C(=O)OC2CCCCC2)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C44H41N3O8/c48-41(54-32-14-3-1-4-15-32)39-40(42(49)55-33-16-5-2-6-17-33)45-24-23-28-13-7-10-20-36(28)44(45,29-25-30(46(50)51)27-31(26-29)47(52)53)43(39)37-21-11-8-18-34(37)35-19-9-12-22-38(35)43/h7-13,18-22,25-27,32-33H,1-6,14-17,23-24H2
InChIKeyPQNHCGYOIOAZGO-UHFFFAOYSA-N
MW739.82 g/mol
LogP8.59
Rot. Bonds7

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

dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140671) has the molecular formula C44H41N3O8 and a molecular weight of 739.82 g/mol. Its IUPAC name is dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140671
Molecular FormulaC44H41N3O8
Molecular Weight739.82 g/mol
Exact Mass739.29
IUPAC Namedicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1=C(C(=O)OC2CCCCC2)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C44H41N3O8/c48-41(54-32-14-3-1-4-15-32)39-40(42(49)55-33-16-5-2-6-17-33)45-24-23-28-13-7-10-20-36(28)44(45,29-25-30(46(50)51)27-31(26-29)47(52)53)43(39)37-21-11-8-18-34(37)35-19-9-12-22-38(35)43/h7-13,18-22,25-27,32-33H,1-6,14-17,23-24H2
InChIKeyPQNHCGYOIOAZGO-UHFFFAOYSA-N
XLogP8.59
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 58.59
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 dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140671) is dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is O=C(OC1CCCCC1)C1=C(C(=O)OC2CCCCC2)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is PQNHCGYOIOAZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N3O8/c48-41(54-32-14-3-1-4-15-32)39-40(42(49)55-33-16-5-2-6-17-33)45-24-23-28-13-7-10-20-36(28)44(45,29-25-30(46(50)51)27-31(26-29)47(52)53)43(39)37-21-11-8-18-34(37)35-19-9-12-22-38(35)43/h7-13,18-22,25-27,32-33H,1-6,14-17,23-24H2.
What are the key properties of dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 739.82 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).