17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine

C52H48BN3 — CID 167419545

About 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine

17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine (PubChem CID 167419545) has the molecular formula C52H48BN3 and a molecular weight of 732.83 g/mol. Its IUPAC name is 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine.

Molecular Properties

• Compound Name: 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine
• PubChem CID: 167419545
• Molecular Formula: C52H48BN3
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.44
• IUPAC Name: 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C
• InChI: InChI=1S/C52H48BN3/c1-33-28-36(52(6,7)8)29-34(2)49(33)56-45-27-26-35(51(3,4)5)30-43(45)53-42-24-17-23-41-40-22-15-16-25-44(40)55(50(41)42)46-31-39(32-47(56)48(46)53)54(37-18-11-9-12-19-37)38-20-13-10-14-21-38/h9-32H,1-8H3/i15D,16D,17D,22D,23D,24D,25D
• InChIKey: IZEVVAIXVBRQIS-ZXXIUYGJSA-N
• XLogP: 12.08
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	12.08
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-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine?

The IUPAC name of 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine (CID 167419545) is 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine.

What is the SMILES notation for 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine?

The canonical SMILES for 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C.

What is the InChIKey of 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine?

The InChIKey is IZEVVAIXVBRQIS-ZXXIUYGJSA-N. The full InChI is InChI=1S/C52H48BN3/c1-33-28-36(52(6,7)8)29-34(2)49(33)56-45-27-26-35(51(3,4)5)30-43(45)53-42-24-17-23-41-40-22-15-16-25-44(40)55(50(41)42)46-31-39(32-47(56)48(46)53)54(37-18-11-9-12-19-37)38-20-13-10-14-21-38/h9-32H,1-8H3/i15D,16D,17D,22D,23D,24D,25D.

What are the key properties of 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine?

17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine has a molecular weight of 732.83 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-4,5,6,7,10,11,12-heptadeuterio-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-24-amine is sourced from PubChem (CID 167419545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).