2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde

C38H24N2O2 — CID 14788416

IUPAC2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccccc6C=O)cc5)nc4c3n2)cc1
InChIInChI=1S/C38H24N2O2/c41-23-31-5-1-3-7-33(31)25-9-13-27(14-10-25)35-21-19-29-17-18-30-20-22-36(40-38(30)37(29)39-35)28-15-11-26(12-16-28)34-8-4-2-6-32(34)24-42/h1-24H
InChIKeyBSROCZIOPCIMGM-UHFFFAOYSA-N
MW540.62 g/mol
LogP9.08
Rot. Bonds6

About 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde

2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde (PubChem CID 14788416) has the molecular formula C38H24N2O2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde
PubChem CID14788416
Molecular FormulaC38H24N2O2
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Name2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccccc6C=O)cc5)nc4c3n2)cc1
InChIInChI=1S/C38H24N2O2/c41-23-31-5-1-3-7-33(31)25-9-13-27(14-10-25)35-21-19-29-17-18-30-20-22-36(40-38(30)37(29)39-35)28-15-11-26(12-16-28)34-8-4-2-6-32(34)24-42/h1-24H
InChIKeyBSROCZIOPCIMGM-UHFFFAOYSA-N
XLogP9.08
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde?
The IUPAC name of 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde (CID 14788416) is 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde.
What is the SMILES notation for 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde?
The canonical SMILES for 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde is O=Cc1ccccc1-c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccccc6C=O)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde?
The InChIKey is BSROCZIOPCIMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O2/c41-23-31-5-1-3-7-33(31)25-9-13-27(14-10-25)35-21-19-29-17-18-30-20-22-36(40-38(30)37(29)39-35)28-15-11-26(12-16-28)34-8-4-2-6-32(34)24-42/h1-24H.
What are the key properties of 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde?
2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde has a molecular weight of 540.62 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde is sourced from PubChem (CID 14788416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).