2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene

C78H64S4 — CID 89256163

About 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene

2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene (PubChem CID 89256163) has the molecular formula C78H64S4 and a molecular weight of 1129.64 g/mol. Its IUPAC name is 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene.

Molecular Properties

• Compound Name: 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene
• PubChem CID: 89256163
• Molecular Formula: C78H64S4
• Molecular Weight: 1129.64 g/mol
• Exact Mass: 1128.39
• IUPAC Name: 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene
• SMILES: C=C(C)c1ccc(C2(c3ccc(C(=C)C)cc3)c3cc(-c4ccc(-c5cccs5)s4)ccc3-c3c2cc2c4c(cccc34)C(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3cc(-c4ccc(-c5cccs5)s4)ccc3-2)cc1
• InChI: InChI=1S/C78H64S4/c1-47(2)49-18-24-55(25-19-49)78(56-26-20-50(21-27-56)48(3)4)65-45-52(68-39-41-72(82-68)70-17-13-43-80-70)23-37-60(65)73-61-14-11-15-63-74(61)62(46-66(73)78)59-36-22-51(67-38-40-71(81-67)69-16-12-42-79-69)44-64(59)77(63,57-32-28-53(29-33-57)75(5,6)7)58-34-30-54(31-35-58)76(8,9)10/h11-46H,1,3H2,2,4-10H3
• InChIKey: PQGUALYQBBIUNH-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.64
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene?

The IUPAC name of 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene (CID 89256163) is 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene.

What is the SMILES notation for 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene?

The canonical SMILES for 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene is C=C(C)c1ccc(C2(c3ccc(C(=C)C)cc3)c3cc(-c4ccc(-c5cccs5)s4)ccc3-c3c2cc2c4c(cccc34)C(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3cc(-c4ccc(-c5cccs5)s4)ccc3-2)cc1.

What is the InChIKey of 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene?

The InChIKey is PQGUALYQBBIUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64S4/c1-47(2)49-18-24-55(25-19-49)78(56-26-20-50(21-27-56)48(3)4)65-45-52(68-39-41-72(82-68)70-17-13-43-80-70)23-37-60(65)73-61-14-11-15-63-74(61)62(46-66(73)78)59-36-22-51(67-38-40-71(81-67)69-16-12-42-79-69)44-64(59)77(63,57-32-28-53(29-33-57)75(5,6)7)58-34-30-54(31-35-58)76(8,9)10/h11-46H,1,3H2,2,4-10H3.

What are the key properties of 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene?

2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene has a molecular weight of 1129.64 g/mol, XLogP of 23.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8,8-bis(4-tert-butylphenyl)-21,21-bis(4-prop-1-en-2-ylphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]-5-thiophen-2-ylthiophene is sourced from PubChem (CID 89256163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).