15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene

C65H76BN3 — CID 166497787

About 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene

15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene (PubChem CID 166497787) has the molecular formula C65H76BN3 and a molecular weight of 910.16 g/mol. Its IUPAC name is 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene
• PubChem CID: 166497787
• Molecular Formula: C65H76BN3
• Molecular Weight: 910.16 g/mol
• Exact Mass: 909.61
• IUPAC Name: 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene
• SMILES: [C-]#[N+]c1ccccc1-c1cc(C(C)(C)C)ccc1N1c2ccc(C(C)(C)C)cc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C65H76BN3/c1-59(2,3)40-23-27-53(45(33-40)44-21-19-20-22-52(44)67-18)69-54-28-24-41(60(4,5)6)34-50(54)66-51-38-48-49(65(16,17)32-31-64(48,14)15)39-55(51)68(56-35-42(61(7,8)9)36-57(69)58(56)66)43-25-26-46-47(37-43)63(12,13)30-29-62(46,10)11/h19-28,33-39H,29-32H2,1-17H3
• InChIKey: VJHPFKAJVDPBRM-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 10.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.16
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene (CID 166497787) is 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene is [C-]#[N+]c1ccccc1-c1cc(C(C)(C)C)ccc1N1c2ccc(C(C)(C)C)cc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C.

What is the InChIKey of 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene?

The InChIKey is VJHPFKAJVDPBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76BN3/c1-59(2,3)40-23-27-53(45(33-40)44-21-19-20-22-52(44)67-18)69-54-28-24-41(60(4,5)6)34-50(54)66-51-38-48-49(65(16,17)32-31-64(48,14)15)39-55(51)68(56-35-42(61(7,8)9)36-57(69)58(56)66)43-25-26-46-47(37-43)63(12,13)30-29-62(46,10)11/h19-28,33-39H,29-32H2,1-17H3.

What are the key properties of 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene?

15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene has a molecular weight of 910.16 g/mol, XLogP of 16.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-18-[4-tert-butyl-2-(2-isocyanophenyl)phenyl]-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(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 166497787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).