15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine

C79H90BN3 — CID 167392862

About 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167392862) has the molecular formula C79H90BN3 and a molecular weight of 1092.42 g/mol. Its IUPAC name is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167392862
• Molecular Formula: C79H90BN3
• Molecular Weight: 1092.42 g/mol
• Exact Mass: 1091.72
• IUPAC Name: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2C(C)(C)c2ccccc2-4)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C79H90BN3/c1-72(2,3)49-27-31-52(32-28-49)81(53-33-29-50(30-34-53)73(4,5)6)55-36-38-63-66(46-55)83(65-26-22-24-57-56-23-20-21-25-58(56)79(18,19)70(57)65)69-44-51(74(7,8)9)43-68-71(69)80(63)64-47-61-62(78(16,17)42-41-77(61,14)15)48-67(64)82(68)54-35-37-59-60(45-54)76(12,13)40-39-75(59,10)11/h20-38,43-48H,39-42H2,1-19H3
• InChIKey: OMLFAUPTPMOHNQ-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.42
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine (CID 167392862) is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2C(C)(C)c2ccccc2-4)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is OMLFAUPTPMOHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H90BN3/c1-72(2,3)49-27-31-52(32-28-49)81(53-33-29-50(30-34-53)73(4,5)6)55-36-38-63-66(46-55)83(65-26-22-24-57-56-23-20-21-25-58(56)79(18,19)70(57)65)69-44-51(74(7,8)9)43-68-71(69)80(63)64-47-61-62(78(16,17)42-41-77(61,14)15)48-67(64)82(68)54-35-37-59-60(45-54)76(12,13)40-39-75(59,10)11/h20-38,43-48H,39-42H2,1-19H3.

What are the key properties of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine?

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 1092.42 g/mol, XLogP of 20.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-1-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(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167392862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).