penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate

C106H118O3S3 — CID 89408757

IUPACpenta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate
SMILESC=CC(C=C)OC(=O)C(CCCCCCCCC)Oc1ccc(-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(C)CCCC6(C)CCC7)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1
InChIInChI=1S/C106H118O3S3/c1-11-16-17-18-19-20-21-28-90(97(107)109-76(14-4)15-5)108-77-37-30-70(31-38-77)91-45-46-92(110-91)73-34-42-81-79-40-32-71(62-85(79)104(87(81)64-73)98(7)49-22-51-99(104,8)52-23-50-98)72-33-41-80-82-43-35-74(65-88(82)105(86(80)63-72)100(9)53-24-55-101(105,10)56-25-54-100)93-67-95-96(111-93)68-94(112-95)75-36-44-83-78-39-29-69(6)61-84(78)106(89(83)66-75)102(47-12-2)57-26-59-103(106,48-13-3)60-27-58-102/h14-15,29-46,61-68,76,90H,4-5,11-13,16-28,47-60H2,1-3,6-10H3
InChIKeyJJHFYHVJCJEBHR-UHFFFAOYSA-N
MW1536.31 g/mol
LogP31.34
Rot. Bonds23

About penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate

penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate (PubChem CID 89408757) has the molecular formula C106H118O3S3 and a molecular weight of 1536.31 g/mol. Its IUPAC name is penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate
PubChem CID89408757
Molecular FormulaC106H118O3S3
Molecular Weight1536.31 g/mol
Exact Mass1534.82
IUPAC Namepenta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate
SMILESC=CC(C=C)OC(=O)C(CCCCCCCCC)Oc1ccc(-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(C)CCCC6(C)CCC7)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1
InChIInChI=1S/C106H118O3S3/c1-11-16-17-18-19-20-21-28-90(97(107)109-76(14-4)15-5)108-77-37-30-70(31-38-77)91-45-46-92(110-91)73-34-42-81-79-40-32-71(62-85(79)104(87(81)64-73)98(7)49-22-51-99(104,8)52-23-50-98)72-33-41-80-82-43-35-74(65-88(82)105(86(80)63-72)100(9)53-24-55-101(105,10)56-25-54-100)93-67-95-96(111-93)68-94(112-95)75-36-44-83-78-39-29-69(6)61-84(78)106(89(83)66-75)102(47-12-2)57-26-59-103(106,48-13-3)60-27-58-102/h14-15,29-46,61-68,76,90H,4-5,11-13,16-28,47-60H2,1-3,6-10H3
InChIKeyJJHFYHVJCJEBHR-UHFFFAOYSA-N
XLogP31.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.31
LogP ≤ 531.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate?
The IUPAC name of penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate (CID 89408757) is penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate.
What is the SMILES notation for penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate?
The canonical SMILES for penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate is C=CC(C=C)OC(=O)C(CCCCCCCCC)Oc1ccc(-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(C)CCCC6(C)CCC7)ccc5-4)C4(C)CCCC3(C)CCC4)s2)cc1.
What is the InChIKey of penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate?
The InChIKey is JJHFYHVJCJEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H118O3S3/c1-11-16-17-18-19-20-21-28-90(97(107)109-76(14-4)15-5)108-77-37-30-70(31-38-77)91-45-46-92(110-91)73-34-42-81-79-40-32-71(62-85(79)104(87(81)64-73)98(7)49-22-51-99(104,8)52-23-50-98)72-33-41-80-82-43-35-74(65-88(82)105(86(80)63-72)100(9)53-24-55-101(105,10)56-25-54-100)93-67-95-96(111-93)68-94(112-95)75-36-44-83-78-39-29-69(6)61-84(78)106(89(83)66-75)102(47-12-2)57-26-59-103(106,48-13-3)60-27-58-102/h14-15,29-46,61-68,76,90H,4-5,11-13,16-28,47-60H2,1-3,6-10H3.
What are the key properties of penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate?
penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate has a molecular weight of 1536.31 g/mol, XLogP of 31.34, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl 2-[4-[5-[7'-[1,5-dimethyl-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]undecanoate is sourced from PubChem (CID 89408757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).