2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate

C56H32O2S — CID 59629624

IUPAC2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate
SMILESO=C(CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c%10c%11c(cc%12c%13c%14c%15c(c%16c3c5c3c%16c%14c(c%11%13)c9c3c68)C21CC%15C=%12)CC=%10C7)C4)OCCc1ccsc1
InChIInChI=1S/C56H32O2S/c57-32(58-11-8-22-9-12-59-21-22)7-4-10-55(30-5-2-1-3-6-30)54-31-19-28-17-25-15-26-14-23-13-24-16-27-18-29-20-56(54,55)53-39(29)44-38(27)43-34(24)33(23)41-37(26)42-35(25)36(28)45-40(31)52(53)51-49(44)47(43)46(41)48(42)50(45)51/h1-3,5-6,9,12,15-16,18-19,21,29,54H,4,7-8,10-11,13-14,17,20H2
InChIKeyCSYCKXCPELVDGP-UHFFFAOYSA-N
MW768.94 g/mol
LogP11.44
Rot. Bonds8

About 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate

2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate (PubChem CID 59629624) has the molecular formula C56H32O2S and a molecular weight of 768.94 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate
PubChem CID59629624
Molecular FormulaC56H32O2S
Molecular Weight768.94 g/mol
Exact Mass768.21
IUPAC Name2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate
SMILESO=C(CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c%10c%11c(cc%12c%13c%14c%15c(c%16c3c5c3c%16c%14c(c%11%13)c9c3c68)C21CC%15C=%12)CC=%10C7)C4)OCCc1ccsc1
InChIInChI=1S/C56H32O2S/c57-32(58-11-8-22-9-12-59-21-22)7-4-10-55(30-5-2-1-3-6-30)54-31-19-28-17-25-15-26-14-23-13-24-16-27-18-29-20-56(54,55)53-39(29)44-38(27)43-34(24)33(23)41-37(26)42-35(25)36(28)45-40(31)52(53)51-49(44)47(43)46(41)48(42)50(45)51/h1-3,5-6,9,12,15-16,18-19,21,29,54H,4,7-8,10-11,13-14,17,20H2
InChIKeyCSYCKXCPELVDGP-UHFFFAOYSA-N
XLogP11.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate?
The IUPAC name of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate (CID 59629624) is 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate?
The canonical SMILES for 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate is O=C(CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c%10c%11c(cc%12c%13c%14c%15c(c%16c3c5c3c%16c%14c(c%11%13)c9c3c68)C21CC%15C=%12)CC=%10C7)C4)OCCc1ccsc1.
What is the InChIKey of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate?
The InChIKey is CSYCKXCPELVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32O2S/c57-32(58-11-8-22-9-12-59-21-22)7-4-10-55(30-5-2-1-3-6-30)54-31-19-28-17-25-15-26-14-23-13-24-16-27-18-29-20-56(54,55)53-39(29)44-38(27)43-34(24)33(23)41-37(26)42-35(25)36(28)45-40(31)52(53)51-49(44)47(43)46(41)48(42)50(45)51/h1-3,5-6,9,12,15-16,18-19,21,29,54H,4,7-8,10-11,13-14,17,20H2.
What are the key properties of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate?
2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate has a molecular weight of 768.94 g/mol, XLogP of 11.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.13,4.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-5(30),6,9,11(25),13(39),15,17,19(32),20(36),21,23,26(33),27,29(34),31(35),37-hexadecaenyl)butanoate is sourced from PubChem (CID 59629624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).