18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene

C62H63BN2 — CID 167392002

About 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene

18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene (PubChem CID 167392002) has the molecular formula C62H63BN2 and a molecular weight of 847.01 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene.

Molecular Properties

• Compound Name: 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene
• PubChem CID: 167392002
• Molecular Formula: C62H63BN2
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.51
• IUPAC Name: 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C62H63BN2/c1-38-32-54-57-55(33-38)65(52-23-17-22-45-56(52)42-20-15-16-21-43(42)62(45,10)11)51-27-24-40(39-18-13-12-14-19-39)34-49(51)63(57)50-36-47-48(61(8,9)31-30-60(47,6)7)37-53(50)64(54)41-25-26-44-46(35-41)59(4,5)29-28-58(44,2)3/h12-27,32-37H,28-31H2,1-11H3
• InChIKey: PVOCNJGKXBAODP-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-22-phenyl-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-nonaene?

The IUPAC name of 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene (CID 167392002) is 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene.

What is the SMILES notation for 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene?

The canonical SMILES for 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1ccc(-c4ccccc4)cc1B3c1cc3c(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-22-phenyl-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-nonaene?

The InChIKey is PVOCNJGKXBAODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63BN2/c1-38-32-54-57-55(33-38)65(52-23-17-22-45-56(52)42-20-15-16-21-43(42)62(45,10)11)51-27-24-40(39-18-13-12-14-19-39)34-49(51)63(57)50-36-47-48(61(8,9)31-30-60(47,6)7)37-53(50)64(54)41-25-26-44-46(35-41)59(4,5)29-28-58(44,2)3/h12-27,32-37H,28-31H2,1-11H3.

What are the key properties of 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene?

18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene has a molecular weight of 847.01 g/mol, XLogP of 14.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene is sourced from PubChem (CID 167392002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).