1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione

C41H41N3O7P2 — CID 173381620

About 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione

1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 173381620) has the molecular formula C41H41N3O7P2 and a molecular weight of 749.74 g/mol. Its IUPAC name is 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 173381620
• Molecular Formula: C41H41N3O7P2
• Molecular Weight: 749.74 g/mol
• Exact Mass: 749.24
• IUPAC Name: 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: C/C=C(\C=C(C)C)Cn1c(=O)n(CC(C)P2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CC(C)P2(=O)Oc3ccccc3-c3ccccc32)c1=O
• InChI: InChI=1S/C41H41N3O7P2/c1-6-30(23-27(2)3)26-44-40(46)42(24-28(4)52(48)37-21-13-9-17-33(37)31-15-7-11-19-35(31)50-52)39(45)43(41(44)47)25-29(5)53(49)38-22-14-10-18-34(38)32-16-8-12-20-36(32)51-53/h6-23,28-29H,24-26H2,1-5H3/b30-6+
• InChIKey: PDZUPVNSMMEYDG-KSJARQFSSA-N
• XLogP: 7.19
• TPSA: 118.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.74
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 173381620) is 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione is C/C=C(\C=C(C)C)Cn1c(=O)n(CC(C)P2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CC(C)P2(=O)Oc3ccccc3-c3ccccc32)c1=O.

What is the InChIKey of 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is PDZUPVNSMMEYDG-KSJARQFSSA-N. The full InChI is InChI=1S/C41H41N3O7P2/c1-6-30(23-27(2)3)26-44-40(46)42(24-28(4)52(48)37-21-13-9-17-33(37)31-15-7-11-19-35(31)50-52)39(45)43(41(44)47)25-29(5)53(49)38-22-14-10-18-34(38)32-16-8-12-20-36(32)51-53/h6-23,28-29H,24-26H2,1-5H3/b30-6+.

What are the key properties of 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 749.74 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-ethylidene-4-methylpent-3-enyl]-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 173381620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).