12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

C63H68BN3 — CID 167394977

About 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167394977) has the molecular formula C63H68BN3 and a molecular weight of 878.07 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167394977
• Molecular Formula: C63H68BN3
• Molecular Weight: 878.07 g/mol
• Exact Mass: 877.55
• IUPAC Name: 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H68BN3/c1-40-32-56-58-57(33-40)67(53-37-50-47(34-41(53)2)62(10,11)39-63(50,12)13)54-35-46(65(43-20-16-14-17-21-43)44-22-18-15-19-23-44)28-29-51(54)64(58)52-36-48-49(61(8,9)31-30-60(48,6)7)38-55(52)66(56)45-26-24-42(25-27-45)59(3,4)5/h14-29,32-38H,30-31,39H2,1-13H3
• InChIKey: VBRYDFUJJHFVEJ-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	15.46
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 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (CID 167394977) is 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is VBRYDFUJJHFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68BN3/c1-40-32-56-58-57(33-40)67(53-37-50-47(34-41(53)2)62(10,11)39-63(50,12)13)54-35-46(65(43-20-16-14-17-21-43)44-22-18-15-19-23-44)28-29-51(54)64(58)52-36-48-49(61(8,9)31-30-60(48,6)7)38-55(52)66(56)45-26-24-42(25-27-45)59(3,4)5/h14-29,32-38H,30-31,39H2,1-13H3.

What are the key properties of 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 878.07 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167394977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).