but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C84H67O9P3 — CID 161257790

About but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 161257790) has the molecular formula C84H67O9P3 and a molecular weight of 1313.37 g/mol. Its IUPAC name is but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 161257790
• Molecular Formula: C84H67O9P3
• Molecular Weight: 1313.37 g/mol
• Exact Mass: 1312.40
• IUPAC Name: but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: C=CCC.C=CCc1cccc(Cc2cccc(Cc3cccc(CC=C)c3Oc3ccc(P4(=O)Oc5ccccc5-c5ccccc54)cc3)c2Oc2ccc(P3(=O)Oc4ccccc4-c4ccccc43)cc2)c1Oc1ccc(P2(=O)Oc3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C80H59O9P3.C4H8/c1-3-20-54-22-17-24-56(78(54)84-60-40-46-63(47-41-60)90(81)75-37-14-8-31-69(75)66-28-5-11-34-72(66)87-90)52-58-26-19-27-59(80(58)86-62-44-50-65(51-45-62)92(83)77-39-16-10-33-71(77)68-30-7-13-36-74(68)89-92)53-57-25-18-23-55(21-4-2)79(57)85-61-42-48-64(49-43-61)91(82)76-38-15-9-32-70(76)67-29-6-12-35-73(67)88-91;1-3-4-2/h3-19,22-51H,1-2,20-21,52-53H2;3H,1,4H2,2H3
• InChIKey: VCDRXIPIKNCDDH-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.37
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 161257790) is but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is C=CCC.C=CCc1cccc(Cc2cccc(Cc3cccc(CC=C)c3Oc3ccc(P4(=O)Oc5ccccc5-c5ccccc54)cc3)c2Oc2ccc(P3(=O)Oc4ccccc4-c4ccccc43)cc2)c1Oc1ccc(P2(=O)Oc3ccccc3-c3ccccc32)cc1.

What is the InChIKey of but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is VCDRXIPIKNCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H59O9P3.C4H8/c1-3-20-54-22-17-24-56(78(54)84-60-40-46-63(47-41-60)90(81)75-37-14-8-31-69(75)66-28-5-11-34-72(66)87-90)52-58-26-19-27-59(80(58)86-62-44-50-65(51-45-62)92(83)77-39-16-10-33-71(77)68-30-7-13-36-74(68)89-92)53-57-25-18-23-55(21-4-2)79(57)85-61-42-48-64(49-43-61)91(82)76-38-15-9-32-70(76)67-29-6-12-35-73(67)88-91;1-3-4-2/h3-19,22-51H,1-2,20-21,52-53H2;3H,1,4H2,2H3.

What are the key properties of but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 1313.37 g/mol, XLogP of 20.15, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;6-[4-[2-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-[[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]-3-prop-2-enylphenyl]methyl]phenyl]methyl]-6-prop-2-enylphenoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 161257790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).