18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C65H58BN3 — CID 175623789

About 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 175623789) has the molecular formula C65H58BN3 and a molecular weight of 892.01 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 175623789
• Molecular Formula: C65H58BN3
• Molecular Weight: 892.01 g/mol
• Exact Mass: 891.47
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc2c43)cc1
• InChI: InChI=1S/C65H58BN3/c1-63(2,3)45-28-33-49(34-29-45)68-58-39-30-46(64(4,5)6)40-57(58)66-56-38-36-51(67(47-20-13-10-14-21-47)48-31-26-44(27-32-48)43-18-11-9-12-19-43)42-61(56)69(60-25-17-24-59(68)62(60)66)50-35-37-53-52-22-15-16-23-54(52)65(7,8)55(53)41-50/h9-42H,1-8H3
• InChIKey: MKXCJSNYFPZMFB-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.01
LogP ≤ 5	15.81
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-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 175623789) is 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc2c43)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is MKXCJSNYFPZMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58BN3/c1-63(2,3)45-28-33-49(34-29-45)68-58-39-30-46(64(4,5)6)40-57(58)66-56-38-36-51(67(47-20-13-10-14-21-47)48-31-26-44(27-32-48)43-18-11-9-12-19-43)42-61(56)69(60-25-17-24-59(68)62(60)66)50-35-37-53-52-22-15-16-23-54(52)65(7,8)55(53)41-50/h9-42H,1-8H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 892.01 g/mol, XLogP of 15.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 175623789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).