4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde

C30H24O — CID 58544493

IUPAC4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde
SMILESCc1ccc(-c2c(-c3ccc(C=O)cc3)c3cc(C)ccc3c3ccc(C)cc23)cc1
InChIInChI=1S/C30H24O/c1-19-4-10-23(11-5-19)29-27-16-20(2)6-14-25(27)26-15-7-21(3)17-28(26)30(29)24-12-8-22(18-31)9-13-24/h4-18H,1-3H3
InChIKeyRJPUSFFNHGDJPE-UHFFFAOYSA-N
MW400.52 g/mol
LogP8.06
Rot. Bonds3

About 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde

4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde (PubChem CID 58544493) has the molecular formula C30H24O and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde
PubChem CID58544493
Molecular FormulaC30H24O
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC Name4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde
SMILESCc1ccc(-c2c(-c3ccc(C=O)cc3)c3cc(C)ccc3c3ccc(C)cc23)cc1
InChIInChI=1S/C30H24O/c1-19-4-10-23(11-5-19)29-27-16-20(2)6-14-25(27)26-15-7-21(3)17-28(26)30(29)24-12-8-22(18-31)9-13-24/h4-18H,1-3H3
InChIKeyRJPUSFFNHGDJPE-UHFFFAOYSA-N
XLogP8.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde?
The IUPAC name of 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde (CID 58544493) is 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde.
What is the SMILES notation for 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde?
The canonical SMILES for 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde is Cc1ccc(-c2c(-c3ccc(C=O)cc3)c3cc(C)ccc3c3ccc(C)cc23)cc1.
What is the InChIKey of 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde?
The InChIKey is RJPUSFFNHGDJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O/c1-19-4-10-23(11-5-19)29-27-16-20(2)6-14-25(27)26-15-7-21(3)17-28(26)30(29)24-12-8-22(18-31)9-13-24/h4-18H,1-3H3.
What are the key properties of 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde?
4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde has a molecular weight of 400.52 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde is sourced from PubChem (CID 58544493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).