2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde

C55H44N2O — CID 144602948

About 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde

2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde (PubChem CID 144602948) has the molecular formula C55H44N2O and a molecular weight of 748.97 g/mol. Its IUPAC name is 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde
• PubChem CID: 144602948
• Molecular Formula: C55H44N2O
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.35
• IUPAC Name: 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde
• SMILES: C=C1c2ccccc2-c2cc(-c3cccc(N4c5ccc(-c6ccccc6)cc5C(C)(C)C5C=C(c6ccccc6)C=CC54)c3)cc(-c3ccccc3C=O)c2N1C
• InChI: InChI=1S/C55H44N2O/c1-36-45-23-13-14-25-47(45)49-32-43(31-48(54(49)56(36)4)46-24-12-11-20-42(46)35-58)39-21-15-22-44(30-39)57-52-28-26-40(37-16-7-5-8-17-37)33-50(52)55(2,3)51-34-41(27-29-53(51)57)38-18-9-6-10-19-38/h5-35,50,52H,1H2,2-4H3
• InChIKey: GVHYISFRMRYKRP-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde?

The IUPAC name of 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde (CID 144602948) is 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde.

What is the SMILES notation for 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde?

The canonical SMILES for 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde is C=C1c2ccccc2-c2cc(-c3cccc(N4c5ccc(-c6ccccc6)cc5C(C)(C)C5C=C(c6ccccc6)C=CC54)c3)cc(-c3ccccc3C=O)c2N1C.

What is the InChIKey of 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde?

The InChIKey is GVHYISFRMRYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2O/c1-36-45-23-13-14-25-47(45)49-32-43(31-48(54(49)56(36)4)46-24-12-11-20-42(46)35-58)39-21-15-22-44(30-39)57-52-28-26-40(37-16-7-5-8-17-37)33-50(52)55(2,3)51-34-41(27-29-53(51)57)38-18-9-6-10-19-38/h5-35,50,52H,1H2,2-4H3.

What are the key properties of 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde?

2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde has a molecular weight of 748.97 g/mol, XLogP of 13.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde is sourced from PubChem (CID 144602948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).