acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride

C97H91Cl4N12O16PS4 — CID 157066006

IUPACacetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride
SMILESC.CC(=O)OC(C)=O.CCS(=O)(=O)c1cccc(-c2c[nH]c(=O)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cn(Cc3ccccc3)c(=O)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cn(Cc3ccccc3)c(=O)c3c2c2cc(C)cnc2n3C(C)=O)c1.CCS(=O)(=O)c1cccc(-c2cnc(Cl)c3[nH]c4ncc(C)cc4c23)c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C28H25N3O4S.C26H23N3O3S.C19H16ClN3O2S.C19H17N3O3S.C4H6O3.CH4.Cl3OP/c1-4-36(34,35)22-12-8-11-21(14-22)24-17-30(16-20-9-6-5-7-10-20)28(33)26-25(24)23-13-18(2)15-29-27(23)31(26)19(3)32;1-3-33(31,32)20-11-7-10-19(13-20)22-16-29(15-18-8-5-4-6-9-18)26(30)24-23(22)21-12-17(2)14-27-25(21)28-24;1-3-26(24,25)13-6-4-5-12(8-13)15-10-21-18(20)17-16(15)14-7-11(2)9-22-19(14)23-17;1-3-26(24,25)13-6-4-5-12(8-13)15-10-21-19(23)17-16(15)14-7-11(2)9-20-18(14)22-17;1-3(5)7-4(2)6;;1-5(2,3)4/h5-15,17H,4,16H2,1-3H3;4-14,16H,3,15H2,1-2H3,(H,27,28);4-10H,3H2,1-2H3,(H,22,23);4-10H,3H2,1-2H3,(H,20,22)(H,21,23);1-2H3;1H4;
InChIKeyABWOKLPXZZGRHI-UHFFFAOYSA-N
MW1981.92 g/mol
LogP20.77
Rot. Bonds16

About acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride

acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride (PubChem CID 157066006) has the molecular formula C97H91Cl4N12O16PS4 and a molecular weight of 1981.92 g/mol. Its IUPAC name is acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride.

Molecular Properties

Compound Nameacetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride
PubChem CID157066006
Molecular FormulaC97H91Cl4N12O16PS4
Molecular Weight1981.92 g/mol
Exact Mass1978.41
IUPAC Nameacetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride
SMILESC.CC(=O)OC(C)=O.CCS(=O)(=O)c1cccc(-c2c[nH]c(=O)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cn(Cc3ccccc3)c(=O)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cn(Cc3ccccc3)c(=O)c3c2c2cc(C)cnc2n3C(C)=O)c1.CCS(=O)(=O)c1cccc(-c2cnc(Cl)c3[nH]c4ncc(C)cc4c23)c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C28H25N3O4S.C26H23N3O3S.C19H16ClN3O2S.C19H17N3O3S.C4H6O3.CH4.Cl3OP/c1-4-36(34,35)22-12-8-11-21(14-22)24-17-30(16-20-9-6-5-7-10-20)28(33)26-25(24)23-13-18(2)15-29-27(23)31(26)19(3)32;1-3-33(31,32)20-11-7-10-19(13-20)22-16-29(15-18-8-5-4-6-9-18)26(30)24-23(22)21-12-17(2)14-27-25(21)28-24;1-3-26(24,25)13-6-4-5-12(8-13)15-10-21-18(20)17-16(15)14-7-11(2)9-22-19(14)23-17;1-3-26(24,25)13-6-4-5-12(8-13)15-10-21-19(23)17-16(15)14-7-11(2)9-20-18(14)22-17;1-3(5)7-4(2)6;;1-5(2,3)4/h5-15,17H,4,16H2,1-3H3;4-14,16H,3,15H2,1-2H3,(H,27,28);4-10H,3H2,1-2H3,(H,22,23);4-10H,3H2,1-2H3,(H,20,22)(H,21,23);1-2H3;1H4;
InChIKeyABWOKLPXZZGRHI-UHFFFAOYSA-N
XLogP20.77
TPSA407.68 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.92
LogP ≤ 520.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride?
The IUPAC name of acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride (CID 157066006) is acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride.
What is the SMILES notation for acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride?
The canonical SMILES for acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride is C.CC(=O)OC(C)=O.CCS(=O)(=O)c1cccc(-c2c[nH]c(=O)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cn(Cc3ccccc3)c(=O)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cn(Cc3ccccc3)c(=O)c3c2c2cc(C)cnc2n3C(C)=O)c1.CCS(=O)(=O)c1cccc(-c2cnc(Cl)c3[nH]c4ncc(C)cc4c23)c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride?
The InChIKey is ABWOKLPXZZGRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S.C26H23N3O3S.C19H16ClN3O2S.C19H17N3O3S.C4H6O3.CH4.Cl3OP/c1-4-36(34,35)22-12-8-11-21(14-22)24-17-30(16-20-9-6-5-7-10-20)28(33)26-25(24)23-13-18(2)15-29-27(23)31(26)19(3)32;1-3-33(31,32)20-11-7-10-19(13-20)22-16-29(15-18-8-5-4-6-9-18)26(30)24-23(22)21-12-17(2)14-27-25(21)28-24;1-3-26(24,25)13-6-4-5-12(8-13)15-10-21-18(20)17-16(15)14-7-11(2)9-22-19(14)23-17;1-3-26(24,25)13-6-4-5-12(8-13)15-10-21-19(23)17-16(15)14-7-11(2)9-20-18(14)22-17;1-3(5)7-4(2)6;;1-5(2,3)4/h5-15,17H,4,16H2,1-3H3;4-14,16H,3,15H2,1-2H3,(H,27,28);4-10H,3H2,1-2H3,(H,22,23);4-10H,3H2,1-2H3,(H,20,22)(H,21,23);1-2H3;1H4;.
What are the key properties of acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride?
acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride has a molecular weight of 1981.92 g/mol, XLogP of 20.77, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;8-acetyl-5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-benzyl-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6-chloro-3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(3-ethylsulfonylphenyl)-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;phosphoryl trichloride is sourced from PubChem (CID 157066006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).