tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

C96H99Cl12FN15O9PS — CID 157167804

IUPACtris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
SMILESC.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1N.C=CCc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.CSF.NC(=O)c1cc(Cl)c(Cl)nc1Cl.P
InChIInChI=1S/C19H18Cl3N3O2.3C19H17Cl2N3O2.C12H17N.C6H3Cl3N2O.CH3FS.CH4.H3P/c1-4-6-11-7-5-8-12(10(2)3)15(11)23-19(27)25-18(26)13-9-14(20)17(22)24-16(13)21;3*1-4-6-11-7-5-8-12(10(2)3)15(11)24-17-13(18(25)23-19(24)26)9-14(20)16(21)22-17;1-4-6-10-7-5-8-11(9(2)3)12(10)13;7-3-1-2(6(10)12)4(8)11-5(3)9;1-3-2;;/h4-5,7-10H,1,6H2,2-3H3,(H2,23,25,26,27);3*4-5,7-10H,1,6H2,2-3H3,(H,23,25,26);4-5,7-9H,1,6,13H2,2-3H3;1H,(H2,10,12);1H3;1H4;1H3
InChIKeyANCSXVFAZNBFSX-UHFFFAOYSA-N
MW2114.42 g/mol
LogP25.74
Rot. Bonds21

About tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (PubChem CID 157167804) has the molecular formula C96H99Cl12FN15O9PS and a molecular weight of 2114.42 g/mol. Its IUPAC name is tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.

Molecular Properties

Compound Nametris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
PubChem CID157167804
Molecular FormulaC96H99Cl12FN15O9PS
Molecular Weight2114.42 g/mol
Exact Mass2107.35
IUPAC Nametris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
SMILESC.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1N.C=CCc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.CSF.NC(=O)c1cc(Cl)c(Cl)nc1Cl.P
InChIInChI=1S/C19H18Cl3N3O2.3C19H17Cl2N3O2.C12H17N.C6H3Cl3N2O.CH3FS.CH4.H3P/c1-4-6-11-7-5-8-12(10(2)3)15(11)23-19(27)25-18(26)13-9-14(20)17(22)24-16(13)21;3*1-4-6-11-7-5-8-12(10(2)3)15(11)24-17-13(18(25)23-19(24)26)9-14(20)16(21)22-17;1-4-6-10-7-5-8-11(9(2)3)12(10)13;7-3-1-2(6(10)12)4(8)11-5(3)9;1-3-2;;/h4-5,7-10H,1,6H2,2-3H3,(H2,23,25,26,27);3*4-5,7-10H,1,6H2,2-3H3,(H,23,25,26);4-5,7-9H,1,6,13H2,2-3H3;1H,(H2,10,12);1H3;1H4;1H3
InChIKeyANCSXVFAZNBFSX-UHFFFAOYSA-N
XLogP25.74
TPSA356.34 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.42
LogP ≤ 525.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
The IUPAC name of tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (CID 157167804) is tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.
What is the SMILES notation for tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
The canonical SMILES for tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is C.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.C=CCc1cccc(C(C)C)c1N.C=CCc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.CSF.NC(=O)c1cc(Cl)c(Cl)nc1Cl.P.
What is the InChIKey of tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
The InChIKey is ANCSXVFAZNBFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2.3C19H17Cl2N3O2.C12H17N.C6H3Cl3N2O.CH3FS.CH4.H3P/c1-4-6-11-7-5-8-12(10(2)3)15(11)23-19(27)25-18(26)13-9-14(20)17(22)24-16(13)21;3*1-4-6-11-7-5-8-12(10(2)3)15(11)24-17-13(18(25)23-19(24)26)9-14(20)16(21)22-17;1-4-6-10-7-5-8-11(9(2)3)12(10)13;7-3-1-2(6(10)12)4(8)11-5(3)9;1-3-2;;/h4-5,7-10H,1,6H2,2-3H3,(H2,23,25,26,27);3*4-5,7-10H,1,6H2,2-3H3,(H,23,25,26);4-5,7-9H,1,6,13H2,2-3H3;1H,(H2,10,12);1H3;1H4;1H3.
What are the key properties of tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide has a molecular weight of 2114.42 g/mol, XLogP of 25.74, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6,7-dichloro-1-(2-propan-2-yl-6-prop-2-enylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;methyl thiohypofluorite;phosphane;2-propan-2-yl-6-prop-2-enylaniline;2,5,6-trichloro-N-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is sourced from PubChem (CID 157167804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).