6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine

C61H58BN3 — CID 174126918

About 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine

6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine (PubChem CID 174126918) has the molecular formula C61H58BN3 and a molecular weight of 843.97 g/mol. Its IUPAC name is 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine
• PubChem CID: 174126918
• Molecular Formula: C61H58BN3
• Molecular Weight: 843.97 g/mol
• Exact Mass: 843.47
• IUPAC Name: 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-2c31
• InChI: InChI=1S/C61H58BN3/c1-39-32-49-51-37-43(61(8,9)10)36-50-48-35-42(60(5,6)7)27-30-54(48)65(58(50)51)62-52-38-46(63(44-22-16-12-17-23-44)45-24-18-13-19-25-45)28-31-55(52)64(56(33-39)57(49)62)53-29-26-41(59(2,3)4)34-47(53)40-20-14-11-15-21-40/h11-38H,1-10H3
• InChIKey: DUMCIFVPCQIQCN-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.97
LogP ≤ 5	15.55
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 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine?

The IUPAC name of 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine (CID 174126918) is 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine.

What is the SMILES notation for 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine?

The canonical SMILES for 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-2c31.

What is the InChIKey of 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine?

The InChIKey is DUMCIFVPCQIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58BN3/c1-39-32-49-51-37-43(61(8,9)10)36-50-48-35-42(60(5,6)7)27-30-54(48)65(58(50)51)62-52-38-46(63(44-22-16-12-17-23-44)45-24-18-13-19-25-45)28-31-55(52)64(56(33-39)57(49)62)53-29-26-41(59(2,3)4)34-47(53)40-20-14-11-15-21-40/h11-38H,1-10H3.

What are the key properties of 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine?

6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine has a molecular weight of 843.97 g/mol, XLogP of 15.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine is sourced from PubChem (CID 174126918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).