5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C61H39BN2 — CID 164715242

About 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 164715242) has the molecular formula C61H39BN2 and a molecular weight of 810.81 g/mol. Its IUPAC name is 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164715242
• Molecular Formula: C61H39BN2
• Molecular Weight: 810.81 g/mol
• Exact Mass: 810.32
• IUPAC Name: 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccccc5N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C61H39BN2/c1-3-17-40(18-4-1)42-21-15-22-44(37-42)64-58-32-16-31-57-60(58)62(55-36-33-43(38-59(55)64)41-19-5-2-6-20-41)54-29-13-14-30-56(54)63(57)45-34-35-53-49(39-45)48-25-9-12-28-52(48)61(53)50-26-10-7-23-46(50)47-24-8-11-27-51(47)61/h1-39H
• InChIKey: CLZXLGFKUVTVTO-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.81
LogP ≤ 5	13.45
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 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 164715242) is 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccccc5N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5cccc3c54)c2)cc1.

What is the InChIKey of 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is CLZXLGFKUVTVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39BN2/c1-3-17-40(18-4-1)42-21-15-22-44(37-42)64-58-32-16-31-57-60(58)62(55-36-33-43(38-59(55)64)41-19-5-2-6-20-41)54-29-13-14-30-56(54)63(57)45-34-35-53-49(39-45)48-25-9-12-28-52(48)61(53)50-26-10-7-23-46(50)47-24-8-11-27-51(47)61/h1-39H.

What are the key properties of 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 810.81 g/mol, XLogP of 13.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164715242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).