15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine

C68H68BN3O — CID 167394283

About 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine

15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine (PubChem CID 167394283) has the molecular formula C68H68BN3O and a molecular weight of 954.12 g/mol. Its IUPAC name is 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• PubChem CID: 167394283
• Molecular Formula: C68H68BN3O
• Molecular Weight: 954.12 g/mol
• Exact Mass: 953.55
• IUPAC Name: 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5)oc5ccccc56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C68H68BN3O/c1-42-33-50-53(68(11,12)41-67(50,9)10)39-56(42)72-58-40-52-51(65(5,6)31-32-66(52,7)8)38-55(58)69-54-30-28-46(70(44-21-15-13-16-22-44)45-23-17-14-18-24-45)36-57(54)71(59-34-43(64(2,3)4)35-60(72)63(59)69)47-27-29-49-48-25-19-20-26-61(48)73-62(49)37-47/h13-30,33-40H,31-32,41H2,1-12H3
• InChIKey: UXRBMCCAYCKKBN-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.12
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine (CID 167394283) is 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5)oc5ccccc56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The InChIKey is UXRBMCCAYCKKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68BN3O/c1-42-33-50-53(68(11,12)41-67(50,9)10)39-56(42)72-58-40-52-51(65(5,6)31-32-66(52,7)8)38-55(58)69-54-30-28-46(70(44-21-15-13-16-22-44)45-23-17-14-18-24-45)36-57(54)71(59-34-43(64(2,3)4)35-60(72)63(59)69)47-27-29-49-48-25-19-20-26-61(48)73-62(49)37-47/h13-30,33-40H,31-32,41H2,1-12H3.

What are the key properties of 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine has a molecular weight of 954.12 g/mol, XLogP of 17.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-dibenzofuran-3-yl-5,5,8,8-tetramethyl-12-(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),10,13,15,17(25),19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167394283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).