ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate

C35H35NO6 — CID 11635481

IUPACditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
SMILESCc1cccc(C)c1/N=C1\OC2(C(=O)c3ccccc3-c3ccccc32)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C35H35NO6/c1-20-14-13-15-21(2)28(20)36-30-26(31(38)41-33(3,4)5)27(32(39)42-34(6,7)8)35(40-30)25-19-12-11-17-23(25)22-16-9-10-18-24(22)29(35)37/h9-19H,1-8H3/b36-30-
InChIKeyUGROPUGKKAVAAP-BBTNWVSFSA-N
MW565.67 g/mol
LogP7.10
Rot. Bonds3

About ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate

ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate (PubChem CID 11635481) has the molecular formula C35H35NO6 and a molecular weight of 565.67 g/mol. Its IUPAC name is ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
PubChem CID11635481
Molecular FormulaC35H35NO6
Molecular Weight565.67 g/mol
Exact Mass565.25
IUPAC Nameditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
SMILESCc1cccc(C)c1/N=C1\OC2(C(=O)c3ccccc3-c3ccccc32)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C35H35NO6/c1-20-14-13-15-21(2)28(20)36-30-26(31(38)41-33(3,4)5)27(32(39)42-34(6,7)8)35(40-30)25-19-12-11-17-23(25)22-16-9-10-18-24(22)29(35)37/h9-19H,1-8H3/b36-30-
InChIKeyUGROPUGKKAVAAP-BBTNWVSFSA-N
XLogP7.10
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
The IUPAC name of ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate (CID 11635481) is ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate is Cc1cccc(C)c1/N=C1\OC2(C(=O)c3ccccc3-c3ccccc32)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
The InChIKey is UGROPUGKKAVAAP-BBTNWVSFSA-N. The full InChI is InChI=1S/C35H35NO6/c1-20-14-13-15-21(2)28(20)36-30-26(31(38)41-33(3,4)5)27(32(39)42-34(6,7)8)35(40-30)25-19-12-11-17-23(25)22-16-9-10-18-24(22)29(35)37/h9-19H,1-8H3/b36-30-.
What are the key properties of ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate has a molecular weight of 565.67 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate is sourced from PubChem (CID 11635481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).