2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde

C28H18O2 — CID 175598919

IUPAC2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C28H18O2/c29-18-28(30)27-17-23-12-11-21(19-7-3-1-4-8-19)15-25(23)26-16-22(13-14-24(26)27)20-9-5-2-6-10-20/h1-18H
InChIKeyBKTCCZMNRJIYGQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP6.71
Rot. Bonds4

About 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde

2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde (PubChem CID 175598919) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde
PubChem CID175598919
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C28H18O2/c29-18-28(30)27-17-23-12-11-21(19-7-3-1-4-8-19)15-25(23)26-16-22(13-14-24(26)27)20-9-5-2-6-10-20/h1-18H
InChIKeyBKTCCZMNRJIYGQ-UHFFFAOYSA-N
XLogP6.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde
CID 88759989
3,6-diphenylphenanthren-9-amine
CID 118552026
2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde
CID 54529967
3,9-bis(3,5-diphenylphenyl)chrysene
CID 123616351
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
3-phenylbenzo[a]anthracene
CID 59412661
1,1'-biphenyl;oxaldehydic acid
CID 23024065
2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde (CID 175598919) is 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde is O=CC(=O)c1cc2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc12.
What is the InChIKey of 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde?
The InChIKey is BKTCCZMNRJIYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c29-18-28(30)27-17-23-12-11-21(19-7-3-1-4-8-19)15-25(23)26-16-22(13-14-24(26)27)20-9-5-2-6-10-20/h1-18H.
What are the key properties of 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde?
2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde has a molecular weight of 386.45 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 175598919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).