15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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

C39H29N2OP — CID 122486775

About 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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 122486775) has the molecular formula C39H29N2OP and a molecular weight of 577.68 g/mol. Its IUPAC name is 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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: 122486775
• Molecular Formula: C39H29N2OP
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.23
• IUPAC Name: 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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: [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5c(c4)P(=O)(c4ccccc4)c4cccc6nc(CC)n-5c46)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C39H29N2OP/c1-2-38-40-34-14-9-15-36-39(34)41(38)35-25-24-32(26-37(35)43(36,42)33-12-7-4-8-13-33)31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-10-5-3-6-11-27/h3-26H,2H2,1H3/i3D,5D,6D,10D,11D
• InChIKey: IHGINRHLTHBOEJ-KILXEUBNSA-N
• XLogP: 8.54
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	8.54
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 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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 122486775) is 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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 [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5c(c4)P(=O)(c4ccccc4)c4cccc6nc(CC)n-5c46)cc3)cc2)c([2H])c1[2H].

What is the InChIKey of 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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 IHGINRHLTHBOEJ-KILXEUBNSA-N. The full InChI is InChI=1S/C39H29N2OP/c1-2-38-40-34-14-9-15-36-39(34)41(38)35-25-24-32(26-37(35)43(36,42)33-12-7-4-8-13-33)31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-10-5-3-6-11-27/h3-26H,2H2,1H3/i3D,5D,6D,10D,11D.

What are the key properties of 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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 577.68 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-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 122486775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).