dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C38H34INO4 — CID 101223070

IUPACdipropan-2-yl 10b-(4-iodophenyl)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(c3ccc(I)cc3)c3ccccc3CCN12
InChIInChI=1S/C38H34INO4/c1-23(2)43-35(41)33-34(36(42)44-24(3)4)40-22-21-25-11-5-8-14-30(25)38(40,26-17-19-27(39)20-18-26)37(33)31-15-9-6-12-28(31)29-13-7-10-16-32(29)37/h5-20,23-24H,21-22H2,1-4H3
InChIKeyDZSXPOZTYPERJM-UHFFFAOYSA-N
MW695.60 g/mol
LogP7.53
Rot. Bonds5

About dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101223070) has the molecular formula C38H34INO4 and a molecular weight of 695.60 g/mol. Its IUPAC name is dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101223070
Molecular FormulaC38H34INO4
Molecular Weight695.60 g/mol
Exact Mass695.15
IUPAC Namedipropan-2-yl 10b-(4-iodophenyl)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(c3ccc(I)cc3)c3ccccc3CCN12
InChIInChI=1S/C38H34INO4/c1-23(2)43-35(41)33-34(36(42)44-24(3)4)40-22-21-25-11-5-8-14-30(25)38(40,26-17-19-27(39)20-18-26)37(33)31-15-9-6-12-28(31)29-13-7-10-16-32(29)37/h5-20,23-24H,21-22H2,1-4H3
InChIKeyDZSXPOZTYPERJM-UHFFFAOYSA-N
XLogP7.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.60
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 12743911
diethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651155
Dipropan-2-yl 10b-(2-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223066
Dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223069
Dipropan-2-yl 10b-(4-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223071
Dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 15530072
Dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223060
Dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223061
Dipropan-2-yl 10b-(4-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223062
Dipropan-2-yl 10b-(2-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223063
Dipropan-2-yl 10b-(3-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223064
Dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223065

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101223070) is dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 10b-(4-iodophenyl)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(c3ccc(I)cc3)c3ccccc3CCN12.
What is the InChIKey of dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is DZSXPOZTYPERJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34INO4/c1-23(2)43-35(41)33-34(36(42)44-24(3)4)40-22-21-25-11-5-8-14-30(25)38(40,26-17-19-27(39)20-18-26)37(33)31-15-9-6-12-28(31)29-13-7-10-16-32(29)37/h5-20,23-24H,21-22H2,1-4H3.
What are the key properties of dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 695.60 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101223070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).