17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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

C79H76BN3 — CID 167515972

About 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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

17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 167515972) has the molecular formula C79H76BN3 and a molecular weight of 1078.31 g/mol. Its IUPAC name is 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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: 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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: 167515972
• Molecular Formula: C79H76BN3
• Molecular Weight: 1078.31 g/mol
• Exact Mass: 1077.61
• IUPAC Name: 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1cc(C(C)(C)C)ccc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3-c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C79H76BN3/c1-49-42-72-74-73(43-49)83(56-35-38-61-59-25-19-21-27-64(59)79(13,14)66(61)47-56)71-48-57(81(54-32-28-51(29-33-54)75(2,3)4)69-41-31-52(76(5,6)7)44-62(69)50-22-16-15-17-23-50)36-40-68(71)80(74)67-39-30-53(77(8,9)10)45-70(67)82(72)55-34-37-60-58-24-18-20-26-63(58)78(11,12)65(60)46-55/h15-48H,1-14H3
• InChIKey: SLBPUPIMLOJPRL-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.31
LogP ≤ 5	19.72
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 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 167515972) is 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1cc(C(C)(C)C)ccc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3-c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 SLBPUPIMLOJPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H76BN3/c1-49-42-72-74-73(43-49)83(56-35-38-61-59-25-19-21-27-64(59)79(13,14)66(61)47-56)71-48-57(81(54-32-28-51(29-33-54)75(2,3)4)69-41-31-52(76(5,6)7)44-62(69)50-22-16-15-17-23-50)36-40-68(71)80(74)67-39-30-53(77(8,9)10)45-70(67)82(72)55-34-37-60-58-24-18-20-26-63(58)78(11,12)65(60)46-55/h15-48H,1-14H3.

What are the key properties of 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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?

17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 1078.31 g/mol, XLogP of 19.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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 167515972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).