2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C47H59BO3S — CID 58112698

IUPAC2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(B6OC(C)(C)C(C)(C)O6)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1
InChIInChI=1S/C47H59BO3S/c1-8-9-10-11-12-13-30-49-36-20-16-33(17-21-36)41-24-25-42(52-41)34-18-22-37-38-23-19-35(48-50-43(2,3)44(4,5)51-48)32-40(38)47(39(37)31-34)45(6)26-14-28-46(47,7)29-15-27-45/h16-25,31-32H,8-15,26-30H2,1-7H3
InChIKeyJQPDFWNSAKVQMT-UHFFFAOYSA-N
MW714.86 g/mol
LogP12.77
Rot. Bonds11

About 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58112698) has the molecular formula C47H59BO3S and a molecular weight of 714.86 g/mol. Its IUPAC name is 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58112698
Molecular FormulaC47H59BO3S
Molecular Weight714.86 g/mol
Exact Mass714.43
IUPAC Name2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(B6OC(C)(C)C(C)(C)O6)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1
InChIInChI=1S/C47H59BO3S/c1-8-9-10-11-12-13-30-49-36-20-16-33(17-21-36)41-24-25-42(52-41)34-18-22-37-38-23-19-35(48-50-43(2,3)44(4,5)51-48)32-40(38)47(39(37)31-34)45(6)26-14-28-46(47,7)29-15-27-45/h16-25,31-32H,8-15,26-30H2,1-7H3
InChIKeyJQPDFWNSAKVQMT-UHFFFAOYSA-N
XLogP12.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58112698) is 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(B6OC(C)(C)C(C)(C)O6)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1.
What is the InChIKey of 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JQPDFWNSAKVQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59BO3S/c1-8-9-10-11-12-13-30-49-36-20-16-33(17-21-36)41-24-25-42(52-41)34-18-22-37-38-23-19-35(48-50-43(2,3)44(4,5)51-48)32-40(38)47(39(37)31-34)45(6)26-14-28-46(47,7)29-15-27-45/h16-25,31-32H,8-15,26-30H2,1-7H3.
What are the key properties of 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 714.86 g/mol, XLogP of 12.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dimethyl-7'-[5-(4-octoxyphenyl)thiophen-2-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58112698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).