18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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

C60H56BN3 — CID 171764591

About 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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 171764591) has the molecular formula C60H56BN3 and a molecular weight of 829.94 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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: 171764591
• Molecular Formula: C60H56BN3
• Molecular Weight: 829.94 g/mol
• Exact Mass: 829.46
• IUPAC Name: 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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(c1cccc4c1-c1ccccc1C4(C)C)c1ccc(C(C)(C)C)cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C60H56BN3/c1-39-35-54-57-55(36-39)64(52-26-18-25-48-56(52)46-23-16-17-24-47(46)60(48,8)9)51-34-29-41(59(5,6)7)37-50(51)61(57)49-33-32-45(62(42-19-12-10-13-20-42)43-21-14-11-15-22-43)38-53(49)63(54)44-30-27-40(28-31-44)58(2,3)4/h10-38H,1-9H3
• InChIKey: IYXCHNNBWVBIKL-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.94
LogP ≤ 5	14.45
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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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 171764591) is 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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(c1cccc4c1-c1ccccc1C4(C)C)c1ccc(C(C)(C)C)cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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 IYXCHNNBWVBIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56BN3/c1-39-35-54-57-55(36-39)64(52-26-18-25-48-56(52)46-23-16-17-24-47(46)60(48,8)9)51-34-29-41(59(5,6)7)37-50(51)61(57)49-33-32-45(62(42-19-12-10-13-20-42)43-21-14-11-15-22-43)38-53(49)63(54)44-30-27-40(28-31-44)58(2,3)4/h10-38H,1-9H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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 829.94 g/mol, XLogP of 14.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-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 171764591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).