12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C71H85BN2 — CID 166497362

About 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 166497362) has the molecular formula C71H85BN2 and a molecular weight of 977.29 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 166497362
• Molecular Formula: C71H85BN2
• Molecular Weight: 977.29 g/mol
• Exact Mass: 976.68
• IUPAC Name: 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(C35CC(C[C@@H](C)C3)C[C@H](C)C5)ccc1N2c1ccc(C23CC(C[C@@H](C)C2)C[C@H](C)C3)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C71H85BN2/c1-44-32-64-66-65(33-44)74(61-24-20-53(67(6,7)8)34-56(61)51-16-14-13-15-17-51)63-37-58-57(68(9,10)26-27-69(58,11)12)36-60(63)72(66)59-35-54(71-40-47(4)30-50(43-71)31-48(5)41-71)21-25-62(59)73(64)55-22-18-52(19-23-55)70-38-45(2)28-49(42-70)29-46(3)39-70/h13-25,32-37,45-50H,26-31,38-43H2,1-12H3/t45-,46+,47-,48+,49?,50?,70?,71?
• InChIKey: KVYVWGYEPYJCNP-IABZNHHGSA-N
• XLogP: 17.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.29
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 166497362) is 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(C35CC(C[C@@H](C)C3)C[C@H](C)C5)ccc1N2c1ccc(C23CC(C[C@@H](C)C2)C[C@H](C)C3)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is KVYVWGYEPYJCNP-IABZNHHGSA-N. The full InChI is InChI=1S/C71H85BN2/c1-44-32-64-66-65(33-44)74(61-24-20-53(67(6,7)8)34-56(61)51-16-14-13-15-17-51)63-37-58-57(68(9,10)26-27-69(58,11)12)36-60(63)72(66)59-35-54(71-40-47(4)30-50(43-71)31-48(5)41-71)21-25-62(59)73(64)55-22-18-52(19-23-55)70-38-45(2)28-49(42-70)29-46(3)39-70/h13-25,32-37,45-50H,26-31,38-43H2,1-12H3/t45-,46+,47-,48+,49?,50?,70?,71?.

What are the key properties of 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 977.29 g/mol, XLogP of 17.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 166497362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).