5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C102H79BN4Te — CID 177091316

About 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 177091316) has the molecular formula C102H79BN4Te and a molecular weight of 1510.26 g/mol. Its IUPAC name is 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 177091316
• Molecular Formula: C102H79BN4Te
• Molecular Weight: 1510.26 g/mol
• Exact Mass: 1511.62
• IUPAC Name: 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3c4ccc5cccc6ccc(cc32)c4c65)c([2H])c2c1B1c3[te]c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C102H79BN4Te/c1-100(2,3)69-54-79(62-29-14-10-15-30-62)96(80(55-69)63-31-16-11-17-32-63)106-87-60-72(105-86-44-27-24-41-76(86)94-78-50-47-67-38-28-37-66-45-46-68(53-88(94)105)93(78)92(66)67)49-52-83(87)103-95-89(106)58-71(102(7,8)9)59-90(95)107(97-81(64-33-18-12-19-34-64)56-70(101(4,5)6)57-82(97)65-35-20-13-21-36-65)98-77-51-48-73(61-91(77)108-99(98)103)104-84-42-25-22-39-74(84)75-40-23-26-43-85(75)104/h10-61H,1-9H3/i22D,23D,25D,26D,39D,40D,42D,43D,49D,52D,60D
• InChIKey: ZAYLIQNWGIQPKF-SPQVWFLPSA-N
• XLogP: 25.63
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1510.26
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 177091316) is 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is [2H]c1c([2H])c(-n2c3ccccc3c3c4ccc5cccc6ccc(cc32)c4c65)c([2H])c2c1B1c3[te]c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is ZAYLIQNWGIQPKF-SPQVWFLPSA-N. The full InChI is InChI=1S/C102H79BN4Te/c1-100(2,3)69-54-79(62-29-14-10-15-30-62)96(80(55-69)63-31-16-11-17-32-63)106-87-60-72(105-86-44-27-24-41-76(86)94-78-50-47-67-38-28-37-66-45-46-68(53-88(94)105)93(78)92(66)67)49-52-83(87)103-95-89(106)58-71(102(7,8)9)59-90(95)107(97-81(64-33-18-12-19-34-64)56-70(101(4,5)6)57-82(97)65-35-20-13-21-36-65)98-77-51-48-73(61-91(77)108-99(98)103)104-84-42-25-22-39-74(84)75-40-23-26-43-85(75)104/h10-61H,1-9H3/i22D,23D,25D,26D,39D,40D,42D,43D,49D,52D,60D.

What are the key properties of 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 1510.26 g/mol, XLogP of 25.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-tellura-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 177091316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).