8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C44H27N2OP — CID 122486859

About 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122486859) has the molecular formula C44H27N2OP and a molecular weight of 630.69 g/mol. Its IUPAC name is 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122486859
• Molecular Formula: C44H27N2OP
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.19
• IUPAC Name: 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2-n2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3cccc1c32
• InChI: InChI=1S/C44H27N2OP/c47-48(29-13-2-1-3-14-29)40-23-11-10-22-39(40)46-42-38(21-12-24-41(42)48)45-43(46)28-25-26-33-32-17-6-9-20-36(32)44(37(33)27-28)34-18-7-4-15-30(34)31-16-5-8-19-35(31)44/h1-27H
• InChIKey: ASYSMDLVRAJDHV-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 122486859) is 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is O=P1(c2ccccc2)c2ccccc2-n2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3cccc1c32.

What is the InChIKey of 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is ASYSMDLVRAJDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N2OP/c47-48(29-13-2-1-3-14-29)40-23-11-10-22-39(40)46-42-38(21-12-24-41(42)48)45-43(46)28-25-26-33-32-17-6-9-20-36(32)44(37(33)27-28)34-18-7-4-15-30(34)31-16-5-8-19-35(31)44/h1-27H.

What are the key properties of 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 630.69 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122486859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).