4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde

C45H35O3P — CID 58942099

IUPAC4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde
SMILESCc1ccc(/C=C/c2ccc(P(=O)(c3ccc(/C=C/c4ccc(C=O)cc4)cc3)c3ccc(/C=C/c4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H35O3P/c1-34-2-4-35(5-3-34)6-9-38-20-26-43(27-21-38)49(48,44-28-22-39(23-29-44)10-7-36-12-16-41(32-46)17-13-36)45-30-24-40(25-31-45)11-8-37-14-18-42(33-47)19-15-37/h2-33H,1H3/b9-6+,10-7+,11-8+
InChIKeyFRBJPVMLDILOIL-CVHBYRGMSA-N
MW654.75 g/mol
LogP9.77
Rot. Bonds11

About 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde

4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde (PubChem CID 58942099) has the molecular formula C45H35O3P and a molecular weight of 654.75 g/mol. Its IUPAC name is 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde
PubChem CID58942099
Molecular FormulaC45H35O3P
Molecular Weight654.75 g/mol
Exact Mass654.23
IUPAC Name4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde
SMILESCc1ccc(/C=C/c2ccc(P(=O)(c3ccc(/C=C/c4ccc(C=O)cc4)cc3)c3ccc(/C=C/c4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H35O3P/c1-34-2-4-35(5-3-34)6-9-38-20-26-43(27-21-38)49(48,44-28-22-39(23-29-44)10-7-36-12-16-41(32-46)17-13-36)45-30-24-40(25-31-45)11-8-37-14-18-42(33-47)19-15-37/h2-33H,1H3/b9-6+,10-7+,11-8+
InChIKeyFRBJPVMLDILOIL-CVHBYRGMSA-N
XLogP9.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde (CID 58942099) is 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde is Cc1ccc(/C=C/c2ccc(P(=O)(c3ccc(/C=C/c4ccc(C=O)cc4)cc3)c3ccc(/C=C/c4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde?
The InChIKey is FRBJPVMLDILOIL-CVHBYRGMSA-N. The full InChI is InChI=1S/C45H35O3P/c1-34-2-4-35(5-3-34)6-9-38-20-26-43(27-21-38)49(48,44-28-22-39(23-29-44)10-7-36-12-16-41(32-46)17-13-36)45-30-24-40(25-31-45)11-8-37-14-18-42(33-47)19-15-37/h2-33H,1H3/b9-6+,10-7+,11-8+.
What are the key properties of 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde?
4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde has a molecular weight of 654.75 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 58942099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).