1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine

C38H61O2P — CID 152582969

About 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine

1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine (PubChem CID 152582969) has the molecular formula C38H61O2P and a molecular weight of 580.88 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine.

Molecular Properties

• Compound Name: 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine
• PubChem CID: 152582969
• Molecular Formula: C38H61O2P
• Molecular Weight: 580.88 g/mol
• Exact Mass: 580.44
• IUPAC Name: 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine
• SMILES: CC(C)CCCCCOP1Cc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
• InChI: InChI=1S/C38H61O2P/c1-26(2)18-16-15-17-19-39-41-25-31-27(21-29(35(3,4)5)23-32(31)37(9,10)11)20-28-22-30(36(6,7)8)24-33(34(28)40-41)38(12,13)14/h21-24,26H,15-20,25H2,1-14H3
• InChIKey: YTWDBIDVBJENOF-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine?

The IUPAC name of 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine (CID 152582969) is 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine.

What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine?

The canonical SMILES for 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine is CC(C)CCCCCOP1Cc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.

What is the InChIKey of 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine?

The InChIKey is YTWDBIDVBJENOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61O2P/c1-26(2)18-16-15-17-19-39-41-25-31-27(21-29(35(3,4)5)23-32(31)37(9,10)11)20-28-22-30(36(6,7)8)24-33(34(28)40-41)38(12,13)14/h21-24,26H,15-20,25H2,1-14H3.

What are the key properties of 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine?

1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine has a molecular weight of 580.88 g/mol, XLogP of 11.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine is sourced from PubChem (CID 152582969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).