4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde

C30H18O2 — CID 154730441

IUPAC4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ccc4c(-c5ccc(C=O)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C30H18O2/c31-17-19-1-5-21(6-2-19)25-13-9-23-12-16-28-26(22-7-3-20(18-32)4-8-22)14-10-24-11-15-27(25)29(23)30(24)28/h1-18H
InChIKeyBRCRRFATSAHBCW-UHFFFAOYSA-N
MW410.47 g/mol
LogP7.54
Rot. Bonds4

About 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde

4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde (PubChem CID 154730441) has the molecular formula C30H18O2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde
PubChem CID154730441
Molecular FormulaC30H18O2
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ccc4c(-c5ccc(C=O)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C30H18O2/c31-17-19-1-5-21(6-2-19)25-13-9-23-12-16-28-26(22-7-3-20(18-32)4-8-22)14-10-24-11-15-27(25)29(23)30(24)28/h1-18H
InChIKeyBRCRRFATSAHBCW-UHFFFAOYSA-N
XLogP7.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde?
The IUPAC name of 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde (CID 154730441) is 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde?
The canonical SMILES for 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde is O=Cc1ccc(-c2ccc3ccc4c(-c5ccc(C=O)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde?
The InChIKey is BRCRRFATSAHBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O2/c31-17-19-1-5-21(6-2-19)25-13-9-23-12-16-28-26(22-7-3-20(18-32)4-8-22)14-10-24-11-15-27(25)29(23)30(24)28/h1-18H.
What are the key properties of 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde?
4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde has a molecular weight of 410.47 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde is sourced from PubChem (CID 154730441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).