18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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

C70H72BN3 — CID 167393059

About 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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

18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 167393059) has the molecular formula C70H72BN3 and a molecular weight of 966.18 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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: 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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: 167393059
• Molecular Formula: C70H72BN3
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.58
• IUPAC Name: 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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: Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1cc(N(c4ccccc4C)c4ccccc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C70H72BN3/c1-43-37-62-65-63(38-43)74(59-28-20-25-51-64(59)48-23-16-17-24-49(48)70(51,12)13)60-40-47(72(57-26-18-14-21-44(57)2)58-27-19-15-22-45(58)3)30-32-55(60)71(65)56-41-53-54(69(10,11)36-35-68(53,8)9)42-61(56)73(62)46-29-31-50-52(39-46)67(6,7)34-33-66(50,4)5/h14-32,37-42H,33-36H2,1-13H3
• InChIKey: NLNPTDWZEYCMQG-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	17.17
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 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 167393059) is 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1cc(N(c4ccccc4C)c4ccccc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 NLNPTDWZEYCMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72BN3/c1-43-37-62-65-63(38-43)74(59-28-20-25-51-64(59)48-23-16-17-24-49(48)70(51,12)13)60-40-47(72(57-26-18-14-21-44(57)2)58-27-19-15-22-45(58)3)30-32-55(60)71(65)56-41-53-54(69(10,11)36-35-68(53,8)9)42-61(56)73(62)46-29-31-50-52(39-46)67(6,7)34-33-66(50,4)5/h14-32,37-42H,33-36H2,1-13H3.

What are the key properties of 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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?

18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 966.18 g/mol, XLogP of 17.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 167393059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).