15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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

C45H31N2OP — CID 122486944

About 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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

15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 122486944) has the molecular formula C45H31N2OP and a molecular weight of 646.73 g/mol. Its IUPAC name is 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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: 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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: 122486944
• Molecular Formula: C45H31N2OP
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.22
• IUPAC Name: 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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: CCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)ccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C45H31N2OP/c1-2-42-46-38-24-13-25-41-45(38)47(42)39-28-30(26-27-40(39)49(41,48)31-16-4-3-5-17-31)43-34-19-8-10-21-36(34)44(37-22-11-9-20-35(37)43)33-23-12-15-29-14-6-7-18-32(29)33/h3-28H,2H2,1H3
• InChIKey: CLWLZGMNYJRUCH-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	10.33
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'}

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 122486944) is 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 CCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)ccc1P3(=O)c1ccccc1.

What is the InChIKey of 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 CLWLZGMNYJRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N2OP/c1-2-42-46-38-24-13-25-41-45(38)47(42)39-28-30(26-27-40(39)49(41,48)31-16-4-3-5-17-31)43-34-19-8-10-21-36(34)44(37-22-11-9-20-35(37)43)33-23-12-15-29-14-6-7-18-32(29)33/h3-28H,2H2,1H3.

What are the key properties of 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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?

15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 646.73 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-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 122486944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).