17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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

C76H80BN3 — CID 167515804

About 17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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 167515804) has the molecular formula C76H80BN3 and a molecular weight of 1046.31 g/mol. Its IUPAC name is 17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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: 167515804
• Molecular Formula: C76H80BN3
• Molecular Weight: 1046.31 g/mol
• Exact Mass: 1045.64
• IUPAC Name: 17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c4ccc(C(C)(C)C)cc4)c4c(C)cc(C(C)(C)C)cc4C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C76H80BN3/c1-47-39-68-70-69(40-47)80(65-38-30-52(73(7,8)9)43-60(65)50-23-19-18-20-24-50)67-46-57(78(55-31-27-51(28-32-55)72(4,5)6)71-48(2)41-54(42-49(71)3)75(13,14)15)34-37-64(67)77(70)63-36-29-53(74(10,11)12)44-66(63)79(68)56-33-35-59-58-25-21-22-26-61(58)76(16,17)62(59)45-56/h18-46H,1-17H3
• InChIKey: SDSKEUHAOXFAEJ-UHFFFAOYSA-N
• XLogP: 19.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.31
LogP ≤ 5	19.33
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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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 167515804) is 17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c4ccc(C(C)(C)C)cc4)c4c(C)cc(C(C)(C)C)cc4C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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 SDSKEUHAOXFAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80BN3/c1-47-39-68-70-69(40-47)80(65-38-30-52(73(7,8)9)43-60(65)50-23-19-18-20-24-50)67-46-57(78(55-31-27-51(28-32-55)72(4,5)6)71-48(2)41-54(42-49(71)3)75(13,14)15)34-37-64(67)77(70)63-36-29-53(74(10,11)12)44-66(63)79(68)56-33-35-59-58-25-21-22-26-61(58)76(16,17)62(59)45-56/h18-46H,1-17H3.

What are the key properties of 17-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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 1046.31 g/mol, XLogP of 19.33, 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-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-(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 167515804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).