5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine

C71H68BN3 — CID 167394844

About 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine

5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine (PubChem CID 167394844) has the molecular formula C71H68BN3 and a molecular weight of 974.16 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine
• PubChem CID: 167394844
• Molecular Formula: C71H68BN3
• Molecular Weight: 974.16 g/mol
• Exact Mass: 973.55
• IUPAC Name: 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine
• SMILES: Cc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2B2c3cc4c(cc3N(c3cc5c(cc3C)C(C)(C)CC5(C)C)c3cc(N(c5ccccc5)c5ccccc5)cc1c32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C71H68BN3/c1-46-31-32-51(49-25-17-12-18-26-49)39-62(46)74-61-34-33-50(48-23-15-11-16-24-48)38-59(61)72-60-42-56-57(69(5,6)36-35-68(56,3)4)44-64(60)75(63-43-58-55(37-47(63)2)70(7,8)45-71(58,9)10)66-41-54(40-65(74)67(66)72)73(52-27-19-13-20-28-52)53-29-21-14-22-30-53/h11-34,37-44H,35-36,45H2,1-10H3
• InChIKey: BMRDSKJVFLNJHL-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.16
LogP ≤ 5	17.50
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 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine?

The IUPAC name of 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine (CID 167394844) is 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine.

What is the SMILES notation for 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine?

The canonical SMILES for 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine is Cc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2B2c3cc4c(cc3N(c3cc5c(cc3C)C(C)(C)CC5(C)C)c3cc(N(c5ccccc5)c5ccccc5)cc1c32)C(C)(C)CCC4(C)C.

What is the InChIKey of 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine?

The InChIKey is BMRDSKJVFLNJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H68BN3/c1-46-31-32-51(49-25-17-12-18-26-49)39-62(46)74-61-34-33-50(48-23-15-11-16-24-48)38-59(61)72-60-42-56-57(69(5,6)36-35-68(56,3)4)44-64(60)75(63-43-58-55(37-47(63)2)70(7,8)45-71(58,9)10)66-41-54(40-65(74)67(66)72)73(52-27-19-13-20-28-52)53-29-21-14-22-30-53/h11-34,37-44H,35-36,45H2,1-10H3.

What are the key properties of 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine?

5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine has a molecular weight of 974.16 g/mol, XLogP of 17.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-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-15-amine is sourced from PubChem (CID 167394844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).