15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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

C77H86BN3 — CID 167394493

About 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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

15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 167394493) has the molecular formula C77H86BN3 and a molecular weight of 1064.37 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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: 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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: 167394493
• Molecular Formula: C77H86BN3
• Molecular Weight: 1064.37 g/mol
• Exact Mass: 1063.69
• IUPAC Name: 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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: Cc1ccccc1N(c1ccc2c(c1)N(c1ccc(C(C)(C)C)c3c1C(C)(C)c1ccccc1-3)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C)c1ccccc1C
• InChI: InChI=1S/C77H86BN3/c1-47-25-19-23-29-61(47)79(62-30-24-20-26-48(62)2)51-32-35-59-64(44-51)81(63-36-34-55(72(6,7)8)68-52-27-21-22-28-53(52)77(17,18)69(63)68)67-42-49(71(3,4)5)41-66-70(67)78(59)60-45-57-58(76(15,16)40-39-75(57,13)14)46-65(60)80(66)50-31-33-54-56(43-50)74(11,12)38-37-73(54,9)10/h19-36,41-46H,37-40H2,1-18H3
• InChIKey: YLIFMMDKWOJDEM-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.37
LogP ≤ 5	19.46
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-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 167394493) is 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 Cc1ccccc1N(c1ccc2c(c1)N(c1ccc(C(C)(C)C)c3c1C(C)(C)c1ccccc1-3)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C)c1ccccc1C.

What is the InChIKey of 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 YLIFMMDKWOJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H86BN3/c1-47-25-19-23-29-61(47)79(62-30-24-20-26-48(62)2)51-32-35-59-64(44-51)81(63-36-34-55(72(6,7)8)68-52-27-21-22-28-53(52)77(17,18)69(63)68)67-42-49(71(3,4)5)41-66-70(67)78(59)60-45-57-58(76(15,16)40-39-75(57,13)14)46-65(60)80(66)50-31-33-54-56(43-50)74(11,12)38-37-73(54,9)10/h19-36,41-46H,37-40H2,1-18H3.

What are the key properties of 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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?

15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 1064.37 g/mol, XLogP of 19.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-bis(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 167394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).