17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

C72H78BN3 — CID 167419067

About 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (PubChem CID 167419067) has the molecular formula C72H78BN3 and a molecular weight of 998.26 g/mol. Its IUPAC name is 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

Molecular Properties

• Compound Name: 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• PubChem CID: 167419067
• Molecular Formula: C72H78BN3
• Molecular Weight: 998.26 g/mol
• Exact Mass: 997.64
• IUPAC Name: 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• SMILES: [2H]c1c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c([2H])c2c3c1N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(-c3ccccc3)cc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C72H78BN3/c1-67(2,3)50-27-33-54(34-28-50)74(55-35-29-51(30-36-55)68(4,5)6)56-45-63-65-64(46-56)76-66-58(71(13)39-21-22-40-72(71,76)14)41-49(47-23-17-15-18-24-47)42-60(66)73(65)59-44-53(70(10,11)12)32-38-62(59)75(63)61-37-31-52(69(7,8)9)43-57(61)48-25-19-16-20-26-48/h15-20,23-38,41-46H,21-22,39-40H2,1-14H3/i45D,46D
• InChIKey: GEMSLIOGMBKOSX-VXZJTIHESA-N
• XLogP: 18.04
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.26
LogP ≤ 5	18.04
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,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The IUPAC name of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (CID 167419067) is 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

What is the SMILES notation for 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The canonical SMILES for 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is [2H]c1c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c([2H])c2c3c1N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(-c3ccccc3)cc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The InChIKey is GEMSLIOGMBKOSX-VXZJTIHESA-N. The full InChI is InChI=1S/C72H78BN3/c1-67(2,3)50-27-33-54(34-28-50)74(55-35-29-51(30-36-55)68(4,5)6)56-45-63-65-64(46-56)76-66-58(71(13)39-21-22-40-72(71,76)14)41-49(47-23-17-15-18-24-47)42-60(66)73(65)59-44-53(70(10,11)12)32-38-62(59)75(63)61-37-31-52(69(7,8)9)43-57(61)48-25-19-16-20-26-48/h15-20,23-38,41-46H,21-22,39-40H2,1-14H3/i45D,46D.

What are the key properties of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

17-tert-butyl-N,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine has a molecular weight of 998.26 g/mol, XLogP of 18.04, 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,N-bis(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-23,25-dideuterio-3,8-dimethyl-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is sourced from PubChem (CID 167419067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).