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

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 Name: 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
• Molecular Formula: C₃₆H₅₀FNO₃S
• Molecular Weight: 595.87 g/mol
• Exact Mass: 595.35
• IUPAC Name: 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
• SMILES: C#C.CC.CC(C)(C)O.CSN1Cc2cccc(F)c2-c2c(C)c(C3=CCCC4(CCC3)CC4)c(CC(=O)O)c(C)c21
• InChI: 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
• InChIKey: FUWFZCLTGHVWAV-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.87
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 144931578 — identifiers, structure, computed properties (public domain)

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