[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium

C38H40P+ — CID 88803855

IUPAC[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium
SMILESCC(C=Cc1ccc(C)c(C)c1C)=CC=CC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40P/c1-30(24-26-35-27-25-32(3)33(4)34(35)5)16-15-17-31(2)28-29-39(36-18-9-6-10-19-36,37-20-11-7-12-21-37)38-22-13-8-14-23-38/h6-28H,29H2,1-5H3/q+1
InChIKeyCORHWHUEGVZCAI-UHFFFAOYSA-N
MW527.71 g/mol
LogP9.07
Rot. Bonds9

About [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium

[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium (PubChem CID 88803855) has the molecular formula C38H40P+ and a molecular weight of 527.71 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium
PubChem CID88803855
Molecular FormulaC38H40P+
Molecular Weight527.71 g/mol
Exact Mass527.29
IUPAC Name[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium
SMILESCC(C=Cc1ccc(C)c(C)c1C)=CC=CC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40P/c1-30(24-26-35-27-25-32(3)33(4)34(35)5)16-15-17-31(2)28-29-39(36-18-9-6-10-19-36,37-20-11-7-12-21-37)38-22-13-8-14-23-38/h6-28H,29H2,1-5H3/q+1
InChIKeyCORHWHUEGVZCAI-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium?
The IUPAC name of [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium (CID 88803855) is [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium.
What is the SMILES notation for [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium?
The canonical SMILES for [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium is CC(C=Cc1ccc(C)c(C)c1C)=CC=CC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium?
The InChIKey is CORHWHUEGVZCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40P/c1-30(24-26-35-27-25-32(3)33(4)34(35)5)16-15-17-31(2)28-29-39(36-18-9-6-10-19-36,37-20-11-7-12-21-37)38-22-13-8-14-23-38/h6-28H,29H2,1-5H3/q+1.
What are the key properties of [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium?
[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium has a molecular weight of 527.71 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium is sourced from PubChem (CID 88803855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).