15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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

C81H94BN3O — CID 167392260

About 15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 167392260) has the molecular formula C81H94BN3O and a molecular weight of 1136.47 g/mol. Its IUPAC name is 15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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: 167392260
• Molecular Formula: C81H94BN3O
• Molecular Weight: 1136.47 g/mol
• Exact Mass: 1135.75
• IUPAC Name: 15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc(C(C)(C)C)c6c5oc5ccccc56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C81H94BN3O/c1-49-42-58-60(80(18,19)40-38-78(58,14)15)47-65(49)85-67-48-61-59(79(16,17)39-41-81(61,20)21)46-63(67)82-62-36-34-55(83(53-30-26-50(27-31-53)74(2,3)4)54-32-28-51(29-33-54)75(5,6)7)45-66(62)84(68-43-52(76(8,9)10)44-69(85)72(68)82)64-37-35-57(77(11,12)13)71-56-24-22-23-25-70(56)86-73(64)71/h22-37,42-48H,38-41H2,1-21H3
• InChIKey: GOMSBVHARDOBDP-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.47
LogP ≤ 5	21.33
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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 167392260) is 15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc(C(C)(C)C)c6c5oc5ccccc56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 GOMSBVHARDOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H94BN3O/c1-49-42-58-60(80(18,19)40-38-78(58,14)15)47-65(49)85-67-48-61-59(79(16,17)39-41-81(61,20)21)46-63(67)82-62-36-34-55(83(53-30-26-50(27-31-53)74(2,3)4)54-32-28-51(29-33-54)75(5,6)7)45-66(62)84(68-43-52(76(8,9)10)44-69(85)72(68)82)64-37-35-57(77(11,12)13)71-56-24-22-23-25-70(56)86-73(64)71/h22-37,42-48H,38-41H2,1-21H3.

What are the key properties of 15-tert-butyl-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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-18-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 1136.47 g/mol, XLogP of 21.33, 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-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 167392260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).