18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C64H64BN3 — CID 171764706

About 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 171764706) has the molecular formula C64H64BN3 and a molecular weight of 886.05 g/mol. Its IUPAC name is 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 171764706
• Molecular Formula: C64H64BN3
• Molecular Weight: 886.05 g/mol
• Exact Mass: 885.52
• IUPAC Name: 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C64H64BN3/c1-41-35-58-60-59(36-41)68(48-29-32-51-50-31-25-43(62(5,6)7)37-52(50)64(11,12)53(51)39-48)56-34-26-44(63(8,9)10)38-55(56)65(60)54-33-30-49(66(45-19-15-13-16-20-45)46-21-17-14-18-22-46)40-57(54)67(58)47-27-23-42(24-28-47)61(2,3)4/h13-40H,1-12H3
• InChIKey: VSDMVDMFEOXQKD-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.05
LogP ≤ 5	15.75
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-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 171764706) is 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is VSDMVDMFEOXQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64BN3/c1-41-35-58-60-59(36-41)68(48-29-32-51-50-31-25-43(62(5,6)7)37-52(50)64(11,12)53(51)39-48)56-34-26-44(63(8,9)10)38-55(56)65(60)54-33-30-49(66(45-19-15-13-16-20-45)46-21-17-14-18-22-46)40-57(54)67(58)47-27-23-42(24-28-47)61(2,3)4/h13-40H,1-12H3.

What are the key properties of 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 886.05 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).