7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate

C62H64O3S — CID 58112747

About 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate

7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate (PubChem CID 58112747) has the molecular formula C62H64O3S and a molecular weight of 889.26 g/mol. Its IUPAC name is 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate.

Molecular Properties

• Compound Name: 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate
• PubChem CID: 58112747
• Molecular Formula: C62H64O3S
• Molecular Weight: 889.26 g/mol
• Exact Mass: 888.46
• IUPAC Name: 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate
• SMILES: C=C(CC)C(=O)OCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7ccc(-c8ccc(C)cc8)cc7)cc6)ccc5-4)C(C)(C)CCC3(C)C)s2)cc1
• InChI: InChI=1S/C62H64O3S/c1-8-43(3)59(63)65-39-13-11-9-10-12-38-64-52-30-26-49(27-31-52)57-34-35-58(66-57)51-29-33-54-53-32-28-50(40-55(53)62(56(54)41-51)60(4,5)36-37-61(62,6)7)48-24-22-47(23-25-48)46-20-18-45(19-21-46)44-16-14-42(2)15-17-44/h14-35,40-41H,3,8-13,36-39H2,1-2,4-7H3
• InChIKey: GRDQJGNTCGZSPO-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.26
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate?

The IUPAC name of 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate (CID 58112747) is 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate.

What is the SMILES notation for 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate?

The canonical SMILES for 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7ccc(-c8ccc(C)cc8)cc7)cc6)ccc5-4)C(C)(C)CCC3(C)C)s2)cc1.

What is the InChIKey of 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate?

The InChIKey is GRDQJGNTCGZSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64O3S/c1-8-43(3)59(63)65-39-13-11-9-10-12-38-64-52-30-26-49(27-31-52)57-34-35-58(66-57)51-29-33-54-53-32-28-50(40-55(53)62(56(54)41-51)60(4,5)36-37-61(62,6)7)48-24-22-47(23-25-48)46-20-18-45(19-21-46)44-16-14-42(2)15-17-44/h14-35,40-41H,3,8-13,36-39H2,1-2,4-7H3.

What are the key properties of 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate?

7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate has a molecular weight of 889.26 g/mol, XLogP of 17.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate is sourced from PubChem (CID 58112747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).