10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate

C106H120O3S3 — CID 58112681

About 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate

10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate (PubChem CID 58112681) has the molecular formula C106H120O3S3 and a molecular weight of 1538.32 g/mol. Its IUPAC name is 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate
• PubChem CID: 58112681
• Molecular Formula: C106H120O3S3
• Molecular Weight: 1538.32 g/mol
• Exact Mass: 1536.84
• IUPAC Name: 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9cc%10sc(-c%11ccc%12c(c%11)C%11(c%13cc(C)ccc%13-%12)C%12(CCC)CCCC%11(CCC)CCC%12)cc%10s9)ccc8-7)C7(CC)CCCC6(CC)CCC7)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1
• InChI: InChI=1S/C106H120O3S3/c1-10-46-102-56-26-58-103(47-11-2,59-27-57-102)106(102)85-62-71(7)28-38-79(85)83-42-34-77(67-90(83)106)94-69-96-95(112-94)68-93(111-96)76-35-43-84-82-40-32-74(64-88(82)105(89(84)66-76)100(12-3)52-24-54-101(105,13-4)55-25-53-100)73-31-39-80-81-41-33-75(65-87(81)104(86(80)63-73)98(8)48-22-50-99(104,9)51-23-49-98)92-45-44-91(110-92)72-29-36-78(37-30-72)108-60-20-18-16-14-15-17-19-21-61-109-97(107)70(5)6/h28-45,62-69H,5,10-27,46-61H2,1-4,6-9H3
• InChIKey: OZXRFFFWQKUDAE-UHFFFAOYSA-N
• XLogP: 31.57
• TPSA: 35.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1538.32
LogP ≤ 5	31.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?

The IUPAC name of 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate (CID 58112681) is 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate.

What is the SMILES notation for 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?

The canonical SMILES for 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9cc%10sc(-c%11ccc%12c(c%11)C%11(c%13cc(C)ccc%13-%12)C%12(CCC)CCCC%11(CCC)CCC%12)cc%10s9)ccc8-7)C7(CC)CCCC6(CC)CCC7)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1.

What is the InChIKey of 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?

The InChIKey is OZXRFFFWQKUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H120O3S3/c1-10-46-102-56-26-58-103(47-11-2,59-27-57-102)106(102)85-62-71(7)28-38-79(85)83-42-34-77(67-90(83)106)94-69-96-95(112-94)68-93(111-96)76-35-43-84-82-40-32-74(64-88(82)105(89(84)66-76)100(12-3)52-24-54-101(105,13-4)55-25-53-100)73-31-39-80-81-41-33-75(65-87(81)104(86(80)63-73)98(8)48-22-50-99(104,9)51-23-49-98)92-45-44-91(110-92)72-29-36-78(37-30-72)108-60-20-18-16-14-15-17-19-21-61-109-97(107)70(5)6/h28-45,62-69H,5,10-27,46-61H2,1-4,6-9H3.

What are the key properties of 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?

10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate has a molecular weight of 1538.32 g/mol, XLogP of 31.57, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[5-[7'-[1,5-diethyl-7'-[2-(7'-methyl-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl)thieno[3,2-b]thiophen-5-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-1,5-dimethylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate is sourced from PubChem (CID 58112681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).