2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane

C62H68B2O4 — CID 174001254

About 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane

2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 174001254) has the molecular formula C62H68B2O4 and a molecular weight of 898.85 g/mol. Its IUPAC name is 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane
• PubChem CID: 174001254
• Molecular Formula: C62H68B2O4
• Molecular Weight: 898.85 g/mol
• Exact Mass: 898.53
• IUPAC Name: 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)-c2ccc4ccccc4c2C2CC4CC(CC3C4)C2)OC1(C)CCC1(C)OB(c2cccc3c2C2CC4CC(C2)CC(C4)c2c-3ccc3ccccc23)OC1(C)C
• InChI: InChI=1S/C62H68B2O4/c1-59(2)61(5,67-63(65-59)47-20-23-48-43-28-37-26-38(29-43)31-45(30-37)57-50-15-10-8-13-42(50)19-22-53(57)54(48)36-47)24-25-62(6)60(3,4)66-64(68-62)55-17-11-16-51-52-21-18-41-12-7-9-14-49(41)56(52)44-32-39-27-40(33-44)35-46(34-39)58(51)55/h7-23,36-40,43-46H,24-35H2,1-6H3
• InChIKey: GAMMAZNEYACXTD-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.85
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 174001254) is 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2ccc4ccccc4c2C2CC4CC(CC3C4)C2)OC1(C)CCC1(C)OB(c2cccc3c2C2CC4CC(C2)CC(C4)c2c-3ccc3ccccc23)OC1(C)C.

What is the InChIKey of 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?

The InChIKey is GAMMAZNEYACXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68B2O4/c1-59(2)61(5,67-63(65-59)47-20-23-48-43-28-37-26-38(29-43)31-45(30-37)57-50-15-10-8-13-42(50)19-22-53(57)54(48)36-47)24-25-62(6)60(3,4)66-64(68-62)55-17-11-16-51-52-21-18-41-12-7-9-14-49(41)56(52)44-32-39-27-40(33-44)35-46(34-39)58(51)55/h7-23,36-40,43-46H,24-35H2,1-6H3.

What are the key properties of 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?

2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 898.85 g/mol, XLogP of 14.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174001254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).