18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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

C79H90BN3O — CID 167393974

About 18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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 167393974) has the molecular formula C79H90BN3O and a molecular weight of 1108.42 g/mol. Its IUPAC name is 18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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: 167393974
• Molecular Formula: C79H90BN3O
• Molecular Weight: 1108.42 g/mol
• Exact Mass: 1107.72
• IUPAC Name: 18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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)c4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4C)c4ccc(C(C)(C)C)cc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C79H90BN3O/c1-47-39-67-71-68(40-47)83(64-34-30-56(75(10,11)12)70-54-23-21-22-24-69(54)84-72(64)70)65-44-53(81(62-32-25-50(41-48(62)2)73(4,5)6)63-33-26-51(42-49(63)3)74(7,8)9)28-31-60(65)80(71)61-45-58-59(79(19,20)38-37-78(58,17)18)46-66(61)82(67)52-27-29-55-57(43-52)77(15,16)36-35-76(55,13)14/h21-34,39-46H,35-38H2,1-20H3
• InChIKey: FBARIQPNLZAHSX-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.42
LogP ≤ 5	20.65
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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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 167393974) is 18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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)c4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4C)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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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 FBARIQPNLZAHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H90BN3O/c1-47-39-67-71-68(40-47)83(64-34-30-56(75(10,11)12)70-54-23-21-22-24-69(54)84-72(64)70)65-44-53(81(62-32-25-50(41-48(62)2)73(4,5)6)63-33-26-51(42-49(63)3)74(7,8)9)28-31-60(65)80(71)61-45-58-59(79(19,20)38-37-78(58,17)18)46-66(61)82(67)52-27-29-55-57(43-52)77(15,16)36-35-76(55,13)14/h21-34,39-46H,35-38H2,1-20H3.

What are the key properties of 18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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 1108.42 g/mol, XLogP of 20.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-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 167393974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).