18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine

C75H82BN3O — CID 167394198

About 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine

18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167394198) has the molecular formula C75H82BN3O and a molecular weight of 1052.31 g/mol. Its IUPAC name is 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167394198
• Molecular Formula: C75H82BN3O
• Molecular Weight: 1052.31 g/mol
• Exact Mass: 1051.66
• IUPAC Name: 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4oc5ccccc5c14)c1cc(N(c4ccccc4C)c4ccc(C(C)(C)C)cc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C75H82BN3O/c1-45-38-64-68-65(39-45)79(61-33-30-53(71(7,8)9)69-67(61)51-23-19-21-25-66(51)80-69)62-42-50(77(59-24-20-18-22-46(59)2)60-32-26-48(40-47(60)3)70(4,5)6)28-31-57(62)76(68)58-43-55-56(75(16,17)37-36-74(55,14)15)44-63(58)78(64)49-27-29-52-54(41-49)73(12,13)35-34-72(52,10)11/h18-33,38-44H,34-37H2,1-17H3
• InChIKey: BYKOJNJVNMELRF-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.31
LogP ≤ 5	19.36
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 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine (CID 167394198) is 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4oc5ccccc5c14)c1cc(N(c4ccccc4C)c4ccc(C(C)(C)C)cc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is BYKOJNJVNMELRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H82BN3O/c1-45-38-64-68-65(39-45)79(61-33-30-53(71(7,8)9)69-67(61)51-23-19-21-25-66(51)80-69)62-42-50(77(59-24-20-18-22-46(59)2)60-32-26-48(40-47(60)3)70(4,5)6)28-31-57(62)76(68)58-43-55-56(75(16,17)37-36-74(55,14)15)44-63(58)78(64)49-27-29-52-54(41-49)73(12,13)35-34-72(52,10)11/h18-33,38-44H,34-37H2,1-17H3.

What are the key properties of 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine?

18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 1052.31 g/mol, XLogP of 19.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyldibenzofuran-1-yl)-N-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-N-(2-methylphenyl)-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(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167394198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).