cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium

C36H48O4P+ — CID 144524342

IUPACcyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium
SMILESC/C=C\C(=C/C)[P+](CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C36H48O4P/c1-6-21-29(7-2)41(30-22-15-13-16-23-30,31-24-17-14-18-25-31)27-20-12-10-8-9-11-19-26-32-28(3)33(37)35(39-4)36(40-5)34(32)38/h6-7,13,15-17,21-25H,8-12,14,18-20,26-27H2,1-5H3/q+1/b21-6-,29-7+
InChIKeyYSMLYVNYHGSHNJ-SLSZGLNOSA-N
MW575.75 g/mol
LogP9.14
Rot. Bonds16

About cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium

cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium (PubChem CID 144524342) has the molecular formula C36H48O4P+ and a molecular weight of 575.75 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium
PubChem CID144524342
Molecular FormulaC36H48O4P+
Molecular Weight575.75 g/mol
Exact Mass575.33
IUPAC Namecyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium
SMILESC/C=C\C(=C/C)[P+](CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C36H48O4P/c1-6-21-29(7-2)41(30-22-15-13-16-23-30,31-24-17-14-18-25-31)27-20-12-10-8-9-11-19-26-32-28(3)33(37)35(39-4)36(40-5)34(32)38/h6-7,13,15-17,21-25H,8-12,14,18-20,26-27H2,1-5H3/q+1/b21-6-,29-7+
InChIKeyYSMLYVNYHGSHNJ-SLSZGLNOSA-N
XLogP9.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium (CID 144524342) is cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium is C/C=C\C(=C/C)[P+](CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium?
The InChIKey is YSMLYVNYHGSHNJ-SLSZGLNOSA-N. The full InChI is InChI=1S/C36H48O4P/c1-6-21-29(7-2)41(30-22-15-13-16-23-30,31-24-17-14-18-25-31)27-20-12-10-8-9-11-19-26-32-28(3)33(37)35(39-4)36(40-5)34(32)38/h6-7,13,15-17,21-25H,8-12,14,18-20,26-27H2,1-5H3/q+1/b21-6-,29-7+.
What are the key properties of cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium?
cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium has a molecular weight of 575.75 g/mol, XLogP of 9.14, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl]-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium is sourced from PubChem (CID 144524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).