2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]

C66H64 — CID 58112705

IUPAC2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]
SMILESC=CCc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9ccc(C)cc9)ccc8-7)C7(CC)CCC6(CC)CC7)ccc5-4)C4(C)CCC3(C)CC4)cc2)cc1
InChIInChI=1S/C66H64/c1-7-10-44-13-17-45(18-14-44)46-19-21-48(22-20-46)49-23-27-53-54-29-25-51(41-58(54)65(57(53)39-49)61(5)31-33-62(65,6)34-32-61)52-26-30-56-55-28-24-50(47-15-11-43(4)12-16-47)40-59(55)66(60(56)42-52)63(8-2)35-37-64(66,9-3)38-36-63/h7,11-30,39-42H,1,8-10,31-38H2,2-6H3
InChIKeyIWIXBMZIXGRQMO-UHFFFAOYSA-N
MW857.24 g/mol
LogP17.91
Rot. Bonds8

About 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]

2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene] (PubChem CID 58112705) has the molecular formula C66H64 and a molecular weight of 857.24 g/mol. Its IUPAC name is 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene].

Molecular Properties

Compound Name2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]
PubChem CID58112705
Molecular FormulaC66H64
Molecular Weight857.24 g/mol
Exact Mass856.50
IUPAC Name2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]
SMILESC=CCc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9ccc(C)cc9)ccc8-7)C7(CC)CCC6(CC)CC7)ccc5-4)C4(C)CCC3(C)CC4)cc2)cc1
InChIInChI=1S/C66H64/c1-7-10-44-13-17-45(18-14-44)46-19-21-48(22-20-46)49-23-27-53-54-29-25-51(41-58(54)65(57(53)39-49)61(5)31-33-62(65,6)34-32-61)52-26-30-56-55-28-24-50(47-15-11-43(4)12-16-47)40-59(55)66(60(56)42-52)63(8-2)35-37-64(66,9-3)38-36-63/h7,11-30,39-42H,1,8-10,31-38H2,2-6H3
InChIKeyIWIXBMZIXGRQMO-UHFFFAOYSA-N
XLogP17.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.24
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]?
The IUPAC name of 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene] (CID 58112705) is 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene].
What is the SMILES notation for 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]?
The canonical SMILES for 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene] is C=CCc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9ccc(C)cc9)ccc8-7)C7(CC)CCC6(CC)CC7)ccc5-4)C4(C)CCC3(C)CC4)cc2)cc1.
What is the InChIKey of 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]?
The InChIKey is IWIXBMZIXGRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64/c1-7-10-44-13-17-45(18-14-44)46-19-21-48(22-20-46)49-23-27-53-54-29-25-51(41-58(54)65(57(53)39-49)61(5)31-33-62(65,6)34-32-61)52-26-30-56-55-28-24-50(47-15-11-43(4)12-16-47)40-59(55)66(60(56)42-52)63(8-2)35-37-64(66,9-3)38-36-63/h7,11-30,39-42H,1,8-10,31-38H2,2-6H3.
What are the key properties of 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]?
2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene] has a molecular weight of 857.24 g/mol, XLogP of 17.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[1,4-diethyl-7'-(4-methylphenyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethyl-7'-[4-(4-prop-2-enylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene] is sourced from PubChem (CID 58112705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).