acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol

C36H50FNO3S — CID 144931578

IUPACacetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol
SMILESC#C.CC.CC(C)(C)O.CSN1Cc2cccc(F)c2-c2c(C)c(C3=CCCC4(CCC3)CC4)c(CC(=O)O)c(C)c21
InChIInChI=1S/C28H32FNO2S.C4H10O.C2H6.C2H2/c1-17-21(15-23(31)32)24(19-8-5-11-28(13-14-28)12-6-9-19)18(2)25-26-20(7-4-10-22(26)29)16-30(33-3)27(17)25;1-4(2,3)5;2*1-2/h4,7-8,10H,5-6,9,11-16H2,1-3H3,(H,31,32);5H,1-3H3;1-2H3;1-2H
InChIKeyFUWFZCLTGHVWAV-UHFFFAOYSA-N
MW595.87 g/mol
LogP9.52
Rot. Bonds4

About acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol

acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol (PubChem CID 144931578) has the molecular formula C36H50FNO3S and a molecular weight of 595.87 g/mol. Its IUPAC name is acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol
PubChem CID144931578
Molecular FormulaC36H50FNO3S
Molecular Weight595.87 g/mol
Exact Mass595.35
IUPAC Nameacetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol
SMILESC#C.CC.CC(C)(C)O.CSN1Cc2cccc(F)c2-c2c(C)c(C3=CCCC4(CCC3)CC4)c(CC(=O)O)c(C)c21
InChIInChI=1S/C28H32FNO2S.C4H10O.C2H6.C2H2/c1-17-21(15-23(31)32)24(19-8-5-11-28(13-14-28)12-6-9-19)18(2)25-26-20(7-4-10-22(26)29)16-30(33-3)27(17)25;1-4(2,3)5;2*1-2/h4,7-8,10H,5-6,9,11-16H2,1-3H3,(H,31,32);5H,1-3H3;1-2H3;1-2H
InChIKeyFUWFZCLTGHVWAV-UHFFFAOYSA-N
XLogP9.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144931681
2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932264
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144931710
2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931870
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
2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 144931590
2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676448
acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676452
2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
CID 144932402
2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 144932201
2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931409

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol?
The IUPAC name of acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol (CID 144931578) is acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol?
The canonical SMILES for acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol is C#C.CC.CC(C)(C)O.CSN1Cc2cccc(F)c2-c2c(C)c(C3=CCCC4(CCC3)CC4)c(CC(=O)O)c(C)c21.
What is the InChIKey of acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol?
The InChIKey is FUWFZCLTGHVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO2S.C4H10O.C2H6.C2H2/c1-17-21(15-23(31)32)24(19-8-5-11-28(13-14-28)12-6-9-19)18(2)25-26-20(7-4-10-22(26)29)16-30(33-3)27(17)25;1-4(2,3)5;2*1-2/h4,7-8,10H,5-6,9,11-16H2,1-3H3,(H,31,32);5H,1-3H3;1-2H3;1-2H.
What are the key properties of acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol?
acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol has a molecular weight of 595.87 g/mol, XLogP of 9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144931578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).