12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine

C73H80BN3 — CID 167392576

About 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine

12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine (PubChem CID 167392576) has the molecular formula C73H80BN3 and a molecular weight of 1010.28 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine
• PubChem CID: 167392576
• Molecular Formula: C73H80BN3
• Molecular Weight: 1010.28 g/mol
• Exact Mass: 1009.64
• IUPAC Name: 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc1c42)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C73H80BN3/c1-47-39-49(68(2,3)4)31-33-61(47)76-63-45-57-55(70(8,9)35-37-72(57,12)13)43-59(63)74-60-44-56-58(73(14,15)38-36-71(56,10)11)46-64(60)77(62-34-32-50(69(5,6)7)40-54(62)48-25-19-16-20-26-48)66-42-53(41-65(76)67(66)74)75(51-27-21-17-22-28-51)52-29-23-18-24-30-52/h16-34,39-46H,35-38H2,1-15H3
• InChIKey: QLSHJMOCSNIIIS-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.28
LogP ≤ 5	18.51
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 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

The IUPAC name of 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine (CID 167392576) is 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine.

What is the SMILES notation for 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

The canonical SMILES for 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc1c42)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

The InChIKey is QLSHJMOCSNIIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80BN3/c1-47-39-49(68(2,3)4)31-33-61(47)76-63-45-57-55(70(8,9)35-37-72(57,12)13)43-59(63)74-60-44-56-58(73(14,15)38-36-71(56,10)11)46-64(60)77(62-34-32-50(69(5,6)7)40-54(62)48-25-19-16-20-26-48)66-42-53(41-65(76)67(66)74)75(51-27-21-17-22-28-51)52-29-23-18-24-30-52/h16-34,39-46H,35-38H2,1-15H3.

What are the key properties of 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine has a molecular weight of 1010.28 g/mol, XLogP of 18.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 167392576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).