4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C80H65BN2 — CID 164715455

About 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 164715455) has the molecular formula C80H65BN2 and a molecular weight of 1065.23 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 164715455
• Molecular Formula: C80H65BN2
• Molecular Weight: 1065.23 g/mol
• Exact Mass: 1064.52
• IUPAC Name: 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C80H65BN2/c1-76(2,3)48-34-40-71-69(42-48)81-70-43-49(77(4,5)6)35-41-72(70)83(52-37-39-68-60(47-52)58-27-15-21-33-66(58)80(68)63-30-18-12-24-55(63)56-25-13-19-31-64(56)80)74-45-50(78(7,8)9)44-73(75(74)81)82(71)51-36-38-67-59(46-51)57-26-14-20-32-65(57)79(67)61-28-16-10-22-53(61)54-23-11-17-29-62(54)79/h10-47H,1-9H3
• InChIKey: QDKCATLPJZWNGJ-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.23
LogP ≤ 5	18.35
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 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 164715455) is 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QDKCATLPJZWNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H65BN2/c1-76(2,3)48-34-40-71-69(42-48)81-70-43-49(77(4,5)6)35-41-72(70)83(52-37-39-68-60(47-52)58-27-15-21-33-66(58)80(68)63-30-18-12-24-55(63)56-25-13-19-31-64(56)80)74-45-50(78(7,8)9)44-73(75(74)81)82(71)51-36-38-67-59(46-51)57-26-14-20-32-65(57)79(67)61-28-16-10-22-53(61)54-23-11-17-29-62(54)79/h10-47H,1-9H3.

What are the key properties of 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1065.23 g/mol, XLogP of 18.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,18-tritert-butyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 164715455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).