lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride

C39H30Cl2FLiN6O6S2 — CID 157195705

IUPAClithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride
SMILESC=C.F.O=C([O-])c1cc2c(Cl)nc(-c3ccccc3)nc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)nc(-c3ccccc3)nc21.[H][3H].[Li+]
InChIInChI=1S/C19H12ClN3O4S.C18H12ClN3O2S.C2H4.FH.Li.H2/c20-16-14-11-15(19(24)25)23(28(26,27)13-9-5-2-6-10-13)18(14)22-17(21-16)12-7-3-1-4-8-12;19-16-15-11-12-22(25(23,24)14-9-5-2-6-10-14)18(15)21-17(20-16)13-7-3-1-4-8-13;1-2;;;/h1-11H,(H,24,25);1-12H;1-2H2;1H;;1H/q;;;;+1;/p-1/i;;;;;1+2
InChIKeyCZPOHCBMARGYIF-FIXKXVDVSA-M
MW841.69 g/mol
LogP4.55
Rot. Bonds7

About lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride

lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride (PubChem CID 157195705) has the molecular formula C39H30Cl2FLiN6O6S2 and a molecular weight of 841.69 g/mol. Its IUPAC name is lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride.

Molecular Properties

Compound Namelithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride
PubChem CID157195705
Molecular FormulaC39H30Cl2FLiN6O6S2
Molecular Weight841.69 g/mol
Exact Mass840.13
IUPAC Namelithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride
SMILESC=C.F.O=C([O-])c1cc2c(Cl)nc(-c3ccccc3)nc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)nc(-c3ccccc3)nc21.[H][3H].[Li+]
InChIInChI=1S/C19H12ClN3O4S.C18H12ClN3O2S.C2H4.FH.Li.H2/c20-16-14-11-15(19(24)25)23(28(26,27)13-9-5-2-6-10-13)18(14)22-17(21-16)12-7-3-1-4-8-12;19-16-15-11-12-22(25(23,24)14-9-5-2-6-10-14)18(15)21-17(20-16)13-7-3-1-4-8-13;1-2;;;/h1-11H,(H,24,25);1-12H;1-2H2;1H;;1H/q;;;;+1;/p-1/i;;;;;1+2
InChIKeyCZPOHCBMARGYIF-FIXKXVDVSA-M
XLogP4.55
TPSA169.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.69
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride?
The IUPAC name of lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride (CID 157195705) is lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride.
What is the SMILES notation for lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride?
The canonical SMILES for lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride is C=C.F.O=C([O-])c1cc2c(Cl)nc(-c3ccccc3)nc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)nc(-c3ccccc3)nc21.[H][3H].[Li+].
What is the InChIKey of lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride?
The InChIKey is CZPOHCBMARGYIF-FIXKXVDVSA-M. The full InChI is InChI=1S/C19H12ClN3O4S.C18H12ClN3O2S.C2H4.FH.Li.H2/c20-16-14-11-15(19(24)25)23(28(26,27)13-9-5-2-6-10-13)18(14)22-17(21-16)12-7-3-1-4-8-12;19-16-15-11-12-22(25(23,24)14-9-5-2-6-10-14)18(15)21-17(20-16)13-7-3-1-4-8-13;1-2;;;/h1-11H,(H,24,25);1-12H;1-2H2;1H;;1H/q;;;;+1;/p-1/i;;;;;1+2.
What are the key properties of lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride?
lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride has a molecular weight of 841.69 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride is sourced from PubChem (CID 157195705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).