15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C78H88BN3O — CID 167391934

About 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167391934) has the molecular formula C78H88BN3O and a molecular weight of 1094.39 g/mol. Its IUPAC name is 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 167391934
• Molecular Formula: C78H88BN3O
• Molecular Weight: 1094.39 g/mol
• Exact Mass: 1093.70
• IUPAC Name: 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1ccc3oc4ccccc4c3c1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C)c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C78H88BN3O/c1-47-38-49(72(3,4)5)24-31-63(47)80(64-32-25-50(39-48(64)2)73(6,7)8)54-27-30-61-65(44-54)81(52-28-33-70-56(42-52)55-22-20-21-23-69(55)83-70)67-40-51(74(9,10)11)41-68-71(67)79(61)62-45-59-60(78(18,19)37-36-77(59,16)17)46-66(62)82(68)53-26-29-57-58(43-53)76(14,15)35-34-75(57,12)13/h20-33,38-46H,34-37H2,1-19H3
• InChIKey: CAZHVSRRYAPPKQ-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.39
LogP ≤ 5	20.35
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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167391934) is 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1ccc3oc4ccccc4c3c1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C)c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 CAZHVSRRYAPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88BN3O/c1-47-38-49(72(3,4)5)24-31-63(47)80(64-32-25-50(39-48(64)2)73(6,7)8)54-27-30-61-65(44-54)81(52-28-33-70-56(42-52)55-22-20-21-23-69(55)83-70)67-40-51(74(9,10)11)41-68-71(67)79(61)62-45-59-60(78(18,19)37-36-77(59,16)17)46-66(62)82(68)53-26-29-57-58(43-53)76(14,15)35-34-75(57,12)13/h20-33,38-46H,34-37H2,1-19H3.

What are the key properties of 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 1094.39 g/mol, XLogP of 20.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).