4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C61H55BN2 — CID 164715291

About 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 164715291) has the molecular formula C61H55BN2 and a molecular weight of 826.94 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 164715291
• Molecular Formula: C61H55BN2
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.45
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C61H55BN2/c1-58(2,3)38-26-29-41(30-27-38)63-54-33-28-39(59(4,5)6)34-52(54)62-51-24-16-17-25-53(51)64(56-36-40(60(7,8)9)35-55(63)57(56)62)42-31-32-50-46(37-42)45-20-12-15-23-49(45)61(50)47-21-13-10-18-43(47)44-19-11-14-22-48(44)61/h10-37H,1-9H3
• InChIKey: DLOXZADIBZEPJF-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 164715291) is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is DLOXZADIBZEPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55BN2/c1-58(2,3)38-26-29-41(30-27-38)63-54-33-28-39(59(4,5)6)34-52(54)62-51-24-16-17-25-53(51)64(56-36-40(60(7,8)9)35-55(63)57(56)62)42-31-32-50-46(37-42)45-20-12-15-23-49(45)61(50)47-21-13-10-18-43(47)44-19-11-14-22-48(44)61/h10-37H,1-9H3.

What are the key properties of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 826.94 g/mol, XLogP of 14.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 164715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).