[3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C62H58B2 — CID 144731227

About [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 144731227) has the molecular formula C62H58B2 and a molecular weight of 824.77 g/mol. Its IUPAC name is [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 144731227
• Molecular Formula: C62H58B2
• Molecular Weight: 824.77 g/mol
• Exact Mass: 824.47
• IUPAC Name: [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
• SMILES: Cc1cc(C)c(B(c2cccc(-c3ccc(C45CC6(c7cc8c9c(c7)C(C)c7cccc%10c7B9c7c-%10cccc7C8C)CC7CC4(C5)C7C6)cc3)c2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C62H58B2/c1-34-22-36(3)55(37(4)23-34)63(56-38(5)24-35(2)25-39(56)6)47-13-9-12-43(26-47)42-18-20-45(21-19-42)62-32-60(29-44-30-61(62,33-62)54(44)31-60)46-27-52-40(7)48-14-10-16-50-51-17-11-15-49-41(8)53(28-46)59(52)64(57(48)50)58(49)51/h9-28,40-41,44,54H,29-33H2,1-8H3
• InChIKey: FMEKGWJYCKNFTO-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.77
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 144731227) is [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3ccc(C45CC6(c7cc8c9c(c7)C(C)c7cccc%10c7B9c7c-%10cccc7C8C)CC7CC4(C5)C7C6)cc3)c2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is FMEKGWJYCKNFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58B2/c1-34-22-36(3)55(37(4)23-34)63(56-38(5)24-35(2)25-39(56)6)47-13-9-12-43(26-47)42-18-20-45(21-19-42)62-32-60(29-44-30-61(62,33-62)54(44)31-60)46-27-52-40(7)48-14-10-16-50-51-17-11-15-49-41(8)53(28-46)59(52)64(57(48)50)58(49)51/h9-28,40-41,44,54H,29-33H2,1-8H3.

What are the key properties of [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

[3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 824.77 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 144731227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).