acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol

C37H52FNO3S — CID 144932342

IUPACacetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol
SMILESC#C.C=S(=O)(CC)N1c2c(C)c(CC(C)=O)c(C3=CCC(C)(C)CC3)c(C)c2-c2c(F)cccc2[C@@H]1CC.CC(C)(C)O
InChIInChI=1S/C31H40FNO2S.C4H10O.C2H2/c1-9-26-23-12-11-13-25(32)29(23)28-21(5)27(22-14-16-31(6,7)17-15-22)24(18-19(3)34)20(4)30(28)33(26)36(8,35)10-2;1-4(2,3)5;1-2/h11-14,26H,8-10,15-18H2,1-7H3;5H,1-3H3;1-2H/t26-,36?;;/m0../s1
InChIKeyVNVZDBPZEOZPEX-GXLXARTPSA-N
MW609.89 g/mol
LogP8.78
Rot. Bonds6

About acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol

acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol (PubChem CID 144932342) has the molecular formula C37H52FNO3S and a molecular weight of 609.89 g/mol. Its IUPAC name is acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol
PubChem CID144932342
Molecular FormulaC37H52FNO3S
Molecular Weight609.89 g/mol
Exact Mass609.37
IUPAC Nameacetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol
SMILESC#C.C=S(=O)(CC)N1c2c(C)c(CC(C)=O)c(C3=CCC(C)(C)CC3)c(C)c2-c2c(F)cccc2[C@@H]1CC.CC(C)(C)O
InChIInChI=1S/C31H40FNO2S.C4H10O.C2H2/c1-9-26-23-12-11-13-25(32)29(23)28-21(5)27(22-14-16-31(6,7)17-15-22)24(18-19(3)34)20(4)30(28)33(26)36(8,35)10-2;1-4(2,3)5;1-2/h11-14,26H,8-10,15-18H2,1-7H3;5H,1-3H3;1-2H/t26-,36?;;/m0../s1
InChIKeyVNVZDBPZEOZPEX-GXLXARTPSA-N
XLogP8.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol?
The IUPAC name of acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol (CID 144932342) is acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol.
What is the SMILES notation for acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol?
The canonical SMILES for acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol is C#C.C=S(=O)(CC)N1c2c(C)c(CC(C)=O)c(C3=CCC(C)(C)CC3)c(C)c2-c2c(F)cccc2[C@@H]1CC.CC(C)(C)O.
What is the InChIKey of acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol?
The InChIKey is VNVZDBPZEOZPEX-GXLXARTPSA-N. The full InChI is InChI=1S/C31H40FNO2S.C4H10O.C2H2/c1-9-26-23-12-11-13-25(32)29(23)28-21(5)27(22-14-16-31(6,7)17-15-22)24(18-19(3)34)20(4)30(28)33(26)36(8,35)10-2;1-4(2,3)5;1-2/h11-14,26H,8-10,15-18H2,1-7H3;5H,1-3H3;1-2H/t26-,36?;;/m0../s1.
What are the key properties of acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol?
acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol has a molecular weight of 609.89 g/mol, XLogP of 8.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol is sourced from PubChem (CID 144932342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).