18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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

C63H67BN2 — CID 167391626

About 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 167391626) has the molecular formula C63H67BN2 and a molecular weight of 863.06 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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: 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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: 167391626
• Molecular Formula: C63H67BN2
• Molecular Weight: 863.06 g/mol
• Exact Mass: 862.54
• IUPAC Name: 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H67BN2/c1-39-30-56-58-57(31-39)66(54-36-49-46(32-40(54)2)62(10,11)38-63(49,12)13)55-37-48-47(60(6,7)28-29-61(48,8)9)35-51(55)64(58)50-33-43(41-20-16-14-17-21-41)24-26-53(50)65(56)52-27-25-44(59(3,4)5)34-45(52)42-22-18-15-19-23-42/h14-27,30-37H,28-29,38H2,1-13H3
• InChIKey: GIKZOQKPVKNCNE-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.06
LogP ≤ 5	15.33
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 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 167391626) is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 GIKZOQKPVKNCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H67BN2/c1-39-30-56-58-57(31-39)66(54-36-49-46(32-40(54)2)62(10,11)38-63(49,12)13)55-37-48-47(60(6,7)28-29-61(48,8)9)35-51(55)64(58)50-33-43(41-20-16-14-17-21-41)24-26-53(50)65(56)52-27-25-44(59(3,4)5)34-45(52)42-22-18-15-19-23-42/h14-27,30-37H,28-29,38H2,1-13H3.

What are the key properties of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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?

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 863.06 g/mol, XLogP of 15.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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 167391626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).