8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene

C115H107BN2O — CID 172518696

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene (PubChem CID 172518696) has the molecular formula C115H107BN2O and a molecular weight of 1543.95 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene
• PubChem CID: 172518696
• Molecular Formula: C115H107BN2O
• Molecular Weight: 1543.95 g/mol
• Exact Mass: 1542.85
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C115H107BN2O/c1-109(2,3)82-57-79(58-83(66-82)110(4,5)6)76-52-55-98-100(61-76)117(107-90(72-37-23-19-24-38-72)68-86(113(13,14)15)69-91(107)73-39-25-20-26-40-73)102-63-81(78-51-54-97-105(65-78)119-104-50-36-35-49-96(104)115(97)94-47-33-31-45-88(94)89-46-32-34-48-95(89)115)64-103-106(102)116(98)99-56-53-77(80-59-84(111(7,8)9)67-85(60-80)112(10,11)12)62-101(99)118(103)108-92(74-41-27-21-28-42-74)70-87(114(16,17)18)71-93(108)75-43-29-22-30-44-75/h19-71H,1-18H3
• InChIKey: SWDQIQJASJKIRQ-UHFFFAOYSA-N
• XLogP: 29.69
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1543.95
LogP ≤ 5	29.69
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene (CID 172518696) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene?

The InChIKey is SWDQIQJASJKIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H107BN2O/c1-109(2,3)82-57-79(58-83(66-82)110(4,5)6)76-52-55-98-100(61-76)117(107-90(72-37-23-19-24-38-72)68-86(113(13,14)15)69-91(107)73-39-25-20-26-40-73)102-63-81(78-51-54-97-105(65-78)119-104-50-36-35-49-96(104)115(97)94-47-33-31-45-88(94)89-46-32-34-48-95(89)115)64-103-106(102)116(98)99-56-53-77(80-59-84(111(7,8)9)67-85(60-80)112(10,11)12)62-101(99)118(103)108-92(74-41-27-21-28-42-74)70-87(114(16,17)18)71-93(108)75-43-29-22-30-44-75/h19-71H,1-18H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene has a molecular weight of 1543.95 g/mol, XLogP of 29.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-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-nonaene is sourced from PubChem (CID 172518696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).