(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium

C40H44O5P+ — CID 71595634

IUPAC(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium
SMILESCOc1ccc([P+](CCCCCCCCCC2=C(C)C(=O)c3ccccc3C2=O)(c2ccc(O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H43O5P/c1-29-36(40(43)38-15-11-10-14-37(38)39(29)42)13-9-7-5-4-6-8-12-28-46(33-22-16-30(41)17-23-33,34-24-18-31(44-2)19-25-34)35-26-20-32(45-3)21-27-35/h10-11,14-27H,4-9,12-13,28H2,1-3H3/p+1
InChIKeyLBOOODXFWXEZAX-UHFFFAOYSA-O
MW635.76 g/mol
LogP8.22
Rot. Bonds15

About (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium

(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium (PubChem CID 71595634) has the molecular formula C40H44O5P+ and a molecular weight of 635.76 g/mol. Its IUPAC name is (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium.

Molecular Properties

Compound Name(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium
PubChem CID71595634
Molecular FormulaC40H44O5P+
Molecular Weight635.76 g/mol
Exact Mass635.29
IUPAC Name(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium
SMILESCOc1ccc([P+](CCCCCCCCCC2=C(C)C(=O)c3ccccc3C2=O)(c2ccc(O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H43O5P/c1-29-36(40(43)38-15-11-10-14-37(38)39(29)42)13-9-7-5-4-6-8-12-28-46(33-22-16-30(41)17-23-33,34-24-18-31(44-2)19-25-34)35-26-20-32(45-3)21-27-35/h10-11,14-27H,4-9,12-13,28H2,1-3H3/p+1
InChIKeyLBOOODXFWXEZAX-UHFFFAOYSA-O
XLogP8.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium?
The IUPAC name of (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium (CID 71595634) is (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium.
What is the SMILES notation for (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium?
The canonical SMILES for (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium is COc1ccc([P+](CCCCCCCCCC2=C(C)C(=O)c3ccccc3C2=O)(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium?
The InChIKey is LBOOODXFWXEZAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H43O5P/c1-29-36(40(43)38-15-11-10-14-37(38)39(29)42)13-9-7-5-4-6-8-12-28-46(33-22-16-30(41)17-23-33,34-24-18-31(44-2)19-25-34)35-26-20-32(45-3)21-27-35/h10-11,14-27H,4-9,12-13,28H2,1-3H3/p+1.
What are the key properties of (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium?
(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium has a molecular weight of 635.76 g/mol, XLogP of 8.22, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium is sourced from PubChem (CID 71595634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).