[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite

C55H98O6P2 — CID 87775373

IUPAC[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite
SMILESCC(C)CCCCCCCc1c(OP(O)O)ccc(C(C)(C)c2ccc(OP(O)O)c(CCCCCCCC(C)C)c2CCCCCCCC(C)C)c1CCCCCCCC(C)C
InChIInChI=1S/C55H98O6P2/c1-43(2)31-23-15-11-19-27-35-47-49(37-29-21-13-17-25-33-45(5)6)53(60-62(56)57)41-39-51(47)55(9,10)52-40-42-54(61-63(58)59)50(38-30-22-14-18-26-34-46(7)8)48(52)36-28-20-12-16-24-32-44(3)4/h39-46,56-59H,11-38H2,1-10H3
InChIKeyNCWQAPOKLFDNQQ-UHFFFAOYSA-N
MW917.33 g/mol
LogP17.35
Rot. Bonds38

About [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite

[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite (PubChem CID 87775373) has the molecular formula C55H98O6P2 and a molecular weight of 917.33 g/mol. Its IUPAC name is [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite
PubChem CID87775373
Molecular FormulaC55H98O6P2
Molecular Weight917.33 g/mol
Exact Mass916.68
IUPAC Name[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite
SMILESCC(C)CCCCCCCc1c(OP(O)O)ccc(C(C)(C)c2ccc(OP(O)O)c(CCCCCCCC(C)C)c2CCCCCCCC(C)C)c1CCCCCCCC(C)C
InChIInChI=1S/C55H98O6P2/c1-43(2)31-23-15-11-19-27-35-47-49(37-29-21-13-17-25-33-45(5)6)53(60-62(56)57)41-39-51(47)55(9,10)52-40-42-54(61-63(58)59)50(38-30-22-14-18-26-34-46(7)8)48(52)36-28-20-12-16-24-32-44(3)4/h39-46,56-59H,11-38H2,1-10H3
InChIKeyNCWQAPOKLFDNQQ-UHFFFAOYSA-N
XLogP17.35
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.33
LogP ≤ 517.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite?
The IUPAC name of [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite (CID 87775373) is [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite.
What is the SMILES notation for [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite?
The canonical SMILES for [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite is CC(C)CCCCCCCc1c(OP(O)O)ccc(C(C)(C)c2ccc(OP(O)O)c(CCCCCCCC(C)C)c2CCCCCCCC(C)C)c1CCCCCCCC(C)C.
What is the InChIKey of [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite?
The InChIKey is NCWQAPOKLFDNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H98O6P2/c1-43(2)31-23-15-11-19-27-35-47-49(37-29-21-13-17-25-33-45(5)6)53(60-62(56)57)41-39-51(47)55(9,10)52-40-42-54(61-63(58)59)50(38-30-22-14-18-26-34-46(7)8)48(52)36-28-20-12-16-24-32-44(3)4/h39-46,56-59H,11-38H2,1-10H3.
What are the key properties of [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite?
[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite has a molecular weight of 917.33 g/mol, XLogP of 17.35, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite is sourced from PubChem (CID 87775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).