5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

C53H33N2OP — CID 122486787

About 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122486787) has the molecular formula C53H33N2OP and a molecular weight of 744.83 g/mol. Its IUPAC name is 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122486787
• Molecular Formula: C53H33N2OP
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.23
• IUPAC Name: 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
• SMILES: O=P1(c2ccccc2)c2cc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C53H33N2OP/c56-57(39-17-5-2-6-18-39)48-25-13-24-46-52(48)55(53(54-46)35-15-3-1-4-16-35)47-31-29-38(33-49(47)57)51-44-22-11-9-20-42(44)50(43-21-10-12-23-45(43)51)37-28-30-41-36(32-37)27-26-34-14-7-8-19-40(34)41/h1-33H
• InChIKey: UIAUKCDJDAADCN-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.83
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (CID 122486787) is 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is O=P1(c2ccccc2)c2cc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is UIAUKCDJDAADCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N2OP/c56-57(39-17-5-2-6-18-39)48-25-13-24-46-52(48)55(53(54-46)35-15-3-1-4-16-35)47-31-29-38(33-49(47)57)51-44-22-11-9-20-42(44)50(43-21-10-12-23-45(43)51)37-28-30-41-36(32-37)27-26-34-14-7-8-19-40(34)41/h1-33H.

What are the key properties of 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 744.83 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122486787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).