2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]

C80H76BN3O — CID 172518629

About 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]

2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene] (PubChem CID 172518629) has the molecular formula C80H76BN3O and a molecular weight of 1106.32 g/mol. Its IUPAC name is 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene].

Molecular Properties

• Compound Name: 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]
• PubChem CID: 172518629
• Molecular Formula: C80H76BN3O
• Molecular Weight: 1106.32 g/mol
• Exact Mass: 1105.61
• IUPAC Name: 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6N6c7ccccc7C(C)(C)c7cccc5c76)cc2c43)cc1
• InChI: InChI=1S/C80H76BN3O/c1-75(2,3)51-31-37-55(38-32-51)82-67-41-35-53(77(7,8)9)47-63(67)81-64-48-54(78(10,11)12)36-42-68(64)83(56-39-33-52(34-40-56)76(4,5)6)70-46-50(45-69(82)73(70)81)49-30-43-72-62(44-49)80(59-24-17-20-29-71(59)85-72)58-23-16-19-28-66(58)84-65-27-18-15-22-57(65)79(13,14)60-25-21-26-61(80)74(60)84/h15-48H,1-14H3
• InChIKey: MUPCOSICIOXVQL-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.32
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]?

The IUPAC name of 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene] (CID 172518629) is 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene].

What is the SMILES notation for 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]?

The canonical SMILES for 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene] is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6N6c7ccccc7C(C)(C)c7cccc5c76)cc2c43)cc1.

What is the InChIKey of 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]?

The InChIKey is MUPCOSICIOXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76BN3O/c1-75(2,3)51-31-37-55(38-32-51)82-67-41-35-53(77(7,8)9)47-63(67)81-64-48-54(78(10,11)12)36-42-68(64)83(56-39-33-52(34-40-56)76(4,5)6)70-46-50(45-69(82)73(70)81)49-30-43-72-62(44-49)80(59-24-17-20-29-71(59)85-72)58-23-16-19-28-66(58)84-65-27-18-15-22-57(65)79(13,14)60-25-21-26-61(80)74(60)84/h15-48H,1-14H3.

What are the key properties of 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]?

2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene] has a molecular weight of 1106.32 g/mol, XLogP of 19.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene] is sourced from PubChem (CID 172518629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).