8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C60H73BN2O — CID 170672071

About 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 170672071) has the molecular formula C60H73BN2O and a molecular weight of 849.07 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 170672071
• Molecular Formula: C60H73BN2O
• Molecular Weight: 849.07 g/mol
• Exact Mass: 848.58
• IUPAC Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: Cc1cc2c3c(c1)N(C1CC4CCC1C4)c1ccc(C(C)(C)C)cc1B3c1oc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C60H73BN2O/c1-35-25-50-53-51(26-35)63(47-22-19-39(56(2,3)4)32-44(47)38-29-42(59(11,12)13)31-43(30-38)60(14,15)16)54-45-33-40(57(5,6)7)21-24-52(45)64-55(54)61(53)46-34-41(58(8,9)10)20-23-48(46)62(50)49-28-36-17-18-37(49)27-36/h19-26,29-34,36-37,49H,17-18,27-28H2,1-16H3
• InChIKey: CWXIXTLKYMOKPQ-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.07
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 170672071) is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is Cc1cc2c3c(c1)N(C1CC4CCC1C4)c1ccc(C(C)(C)C)cc1B3c1oc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is CWXIXTLKYMOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73BN2O/c1-35-25-50-53-51(26-35)63(47-22-19-39(56(2,3)4)32-44(47)38-29-42(59(11,12)13)31-43(30-38)60(14,15)16)54-45-33-40(57(5,6)7)21-24-52(45)64-55(54)61(53)46-34-41(58(8,9)10)20-23-48(46)62(50)49-28-36-17-18-37(49)27-36/h19-26,29-34,36-37,49H,17-18,27-28H2,1-16H3.

What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 849.07 g/mol, XLogP of 14.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 170672071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).