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

C75H82BN3 — CID 167394166

About 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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-diphenyl-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 167394166) has the molecular formula C75H82BN3 and a molecular weight of 1036.31 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-diphenyl-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-diphenyl-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: 167394166
• Molecular Formula: C75H82BN3
• Molecular Weight: 1036.31 g/mol
• Exact Mass: 1035.66
• IUPAC Name: 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1C(C)(C)c1ccccc1-4)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C75H82BN3/c1-69(2,3)47-41-64-68-65(42-47)79(61-36-34-55(70(4,5)6)66-52-29-23-24-30-53(52)75(15,16)67(61)66)62-44-51(77(48-25-19-17-20-26-48)49-27-21-18-22-28-49)32-35-59(62)76(68)60-45-57-58(74(13,14)40-39-73(57,11)12)46-63(60)78(64)50-31-33-54-56(43-50)72(9,10)38-37-71(54,7)8/h17-36,41-46H,37-40H2,1-16H3
• InChIKey: UPADNCPNGMGNHQ-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.31
LogP ≤ 5	18.84
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-diphenyl-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-diphenyl-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 167394166) is 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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-diphenyl-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-diphenyl-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)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1C(C)(C)c1ccccc1-4)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-18-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 UPADNCPNGMGNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H82BN3/c1-69(2,3)47-41-64-68-65(42-47)79(61-36-34-55(70(4,5)6)66-52-29-23-24-30-53(52)75(15,16)67(61)66)62-44-51(77(48-25-19-17-20-26-48)49-27-21-18-22-28-49)32-35-59(62)76(68)60-45-57-58(74(13,14)40-39-73(57,11)12)46-63(60)78(64)50-31-33-54-56(43-50)72(9,10)38-37-71(54,7)8/h17-36,41-46H,37-40H2,1-16H3.

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-diphenyl-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-diphenyl-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 1036.31 g/mol, XLogP of 18.84, 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-diphenyl-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 167394166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).