2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol

C30H37F2NO4S — CID 144931505

IUPAC2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol
SMILESCC(C)(C)O.CO.Cc1ccc(-c2c(CC=O)c(C)c3c(c2C(F)F)-c2ccccc2CN3S(C)=O)cc1
InChIInChI=1S/C25H23F2NO2S.C4H10O.CH4O/c1-15-8-10-17(11-9-15)21-19(12-13-29)16(2)24-22(23(21)25(26)27)20-7-5-4-6-18(20)14-28(24)31(3)30;1-4(2,3)5;1-2/h4-11,13,25H,12,14H2,1-3H3;5H,1-3H3;2H,1H3
InChIKeyHZKIPOZUKZCJNQ-UHFFFAOYSA-N
MW545.69 g/mol
LogP6.32
Rot. Bonds5

About 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol

2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol (PubChem CID 144931505) has the molecular formula C30H37F2NO4S and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol
PubChem CID144931505
Molecular FormulaC30H37F2NO4S
Molecular Weight545.69 g/mol
Exact Mass545.24
IUPAC Name2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol
SMILESCC(C)(C)O.CO.Cc1ccc(-c2c(CC=O)c(C)c3c(c2C(F)F)-c2ccccc2CN3S(C)=O)cc1
InChIInChI=1S/C25H23F2NO2S.C4H10O.CH4O/c1-15-8-10-17(11-9-15)21-19(12-13-29)16(2)24-22(23(21)25(26)27)20-7-5-4-6-18(20)14-28(24)31(3)30;1-4(2,3)5;1-2/h4-11,13,25H,12,14H2,1-3H3;5H,1-3H3;2H,1H3
InChIKeyHZKIPOZUKZCJNQ-UHFFFAOYSA-N
XLogP6.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol?
The IUPAC name of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol (CID 144931505) is 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol.
What is the SMILES notation for 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol?
The canonical SMILES for 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol is CC(C)(C)O.CO.Cc1ccc(-c2c(CC=O)c(C)c3c(c2C(F)F)-c2ccccc2CN3S(C)=O)cc1.
What is the InChIKey of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol?
The InChIKey is HZKIPOZUKZCJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO2S.C4H10O.CH4O/c1-15-8-10-17(11-9-15)21-19(12-13-29)16(2)24-22(23(21)25(26)27)20-7-5-4-6-18(20)14-28(24)31(3)30;1-4(2,3)5;1-2/h4-11,13,25H,12,14H2,1-3H3;5H,1-3H3;2H,1H3.
What are the key properties of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol?
2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol has a molecular weight of 545.69 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetaldehyde;methanol;2-methylpropan-2-ol is sourced from PubChem (CID 144931505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).