2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran

C94H106O2 — CID 140901763

About 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran

2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran (PubChem CID 140901763) has the molecular formula C94H106O2 and a molecular weight of 1267.88 g/mol. Its IUPAC name is 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran.

Molecular Properties

• Compound Name: 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran
• PubChem CID: 140901763
• Molecular Formula: C94H106O2
• Molecular Weight: 1267.88 g/mol
• Exact Mass: 1266.82
• IUPAC Name: 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc2c(cc1C4(CCCCCCCC)CCCCCCCC)-c1c(cc(-c4cc5ccccc5o4)c4ccccc14)C2(C)C)C(C)(C)c1cc(-c2cc4ccccc4o2)c2ccccc2c1-3
• InChI: InChI=1S/C94H106O2/c1-9-13-17-21-25-37-49-93(50-38-26-22-18-14-10-2)79-57-72-70-56-78-76(90-68-46-34-32-44-66(68)74(60-84(90)92(78,7)8)88-54-64-42-30-36-48-86(64)96-88)62-82(70)94(51-39-27-23-19-15-11-3,52-40-28-24-20-16-12-4)80(72)58-71(79)69-55-77-75(61-81(69)93)89-67-45-33-31-43-65(67)73(59-83(89)91(77,5)6)87-53-63-41-29-35-47-85(63)95-87/h29-36,41-48,53-62H,9-28,37-40,49-52H2,1-8H3
• InChIKey: QWIKSHGOVAAECI-UHFFFAOYSA-N
• XLogP: 28.97
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.88
LogP ≤ 5	28.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran?

The IUPAC name of 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran (CID 140901763) is 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran.

What is the SMILES notation for 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran?

The canonical SMILES for 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran is CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc2c(cc1C4(CCCCCCCC)CCCCCCCC)-c1c(cc(-c4cc5ccccc5o4)c4ccccc14)C2(C)C)C(C)(C)c1cc(-c2cc4ccccc4o2)c2ccccc2c1-3.

What is the InChIKey of 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran?

The InChIKey is QWIKSHGOVAAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H106O2/c1-9-13-17-21-25-37-49-93(50-38-26-22-18-14-10-2)79-57-72-70-56-78-76(90-68-46-34-32-44-66(68)74(60-84(90)92(78,7)8)88-54-64-42-30-36-48-86(64)96-88)62-82(70)94(51-39-27-23-19-15-11-3,52-40-28-24-20-16-12-4)80(72)58-71(79)69-55-77-75(61-81(69)93)89-67-45-33-31-43-65(67)73(59-83(89)91(77,5)6)87-53-63-41-29-35-47-85(63)95-87/h29-36,41-48,53-62H,9-28,37-40,49-52H2,1-8H3.

What are the key properties of 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran?

2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran has a molecular weight of 1267.88 g/mol, XLogP of 28.97, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran is sourced from PubChem (CID 140901763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).