2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate

C56H34O2S — CID 58556658

About 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate

2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate (PubChem CID 58556658) has the molecular formula C56H34O2S and a molecular weight of 770.95 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate.

Molecular Properties

• Compound Name: 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate
• PubChem CID: 58556658
• Molecular Formula: C56H34O2S
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.23
• IUPAC Name: 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate
• SMILES: O=C(CCCC1(c2ccccc2)C2c3cc4c5c6c7c8c9c%10c%11c%12c(cc%13c%14c%15c%16c(c%17c3c5c8c%17c%15c9c%12%14)C21CC%16C=%13)CC=%11CC(C=C6C4)C7%10)OCCc1ccsc1
• InChI: InChI=1S/C56H34O2S/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/h1-3,5-6,9,12,15-16,18-19,21,26,29,37,54H,4,7-8,10-11,13-14,17,20H2
• InChIKey: CXALVWZUSQFLJR-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate?

The IUPAC name of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate (CID 58556658) is 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate.

What is the SMILES notation for 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate?

The canonical SMILES for 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate is O=C(CCCC1(c2ccccc2)C2c3cc4c5c6c7c8c9c%10c%11c%12c(cc%13c%14c%15c%16c(c%17c3c5c8c%17c%15c9c%12%14)C21CC%16C=%13)CC=%11CC(C=C6C4)C7%10)OCCc1ccsc1.

What is the InChIKey of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate?

The InChIKey is CXALVWZUSQFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O2S/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/h1-3,5-6,9,12,15-16,18-19,21,26,29,37,54H,4,7-8,10-11,13-14,17,20H2.

What are the key properties of 2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate?

2-thiophen-3-ylethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate has a molecular weight of 770.95 g/mol, XLogP of 11.22, 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[9.7.7.719,25.413,17.321,23.111,12.03,31.05,30.07,28.09,26.015,37.020,36.022,38.024,39.027,33.029,34.032,35]tetraconta-3(31),5,7,13(39),14,17,20(36),21,23,25,27,29,32(35),33,37-pentadecaenyl)butanoate is sourced from PubChem (CID 58556658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).