(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
CID 159802411
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
CID 142457343
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione
CID 73388941
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate
CID 102000827

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).