CID 158978765

C121H104BCl13F32N25O16S6 — CID 158978765

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3S(F)(F)(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3S(F)(F)(F)(F)F)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.C[C@H]1CCCCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2S(F)(F)(F)(F)F)c2nc(Cl)c(Cl)cc12.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1ccccc1S(F)(F)(F)(F)F.O=C(NC(=O)c1cc(Cl)c(Cl)nc1Cl)Nc1ccccc1S(F)(F)(F)(F)F.O=c1[nH]c(=O)n(-c2ccccc2S(F)(F)(F)(F)F)c2nc(Cl)c(Cl)cc12.O[B]Oc1c(O)cccc1F
InChIInChI=1S/C27H22ClF6N5O3S.C23H24Cl2F5N5O3S.C21H18Cl2F5N5O2S.C13H7Cl3F5N3O2S.C13H6Cl2F5N3O2S.C6H5BFO3.C6H3Cl3N2O.C6H6F5NS.C6H13N/c1-3-22(41)37-11-12-38(15(2)14-37)25-16-13-17(28)24(23-18(29)7-6-9-20(23)40)35-26(16)39(27(42)36-25)19-8-4-5-10-21(19)43(30,31,32,33)34;1-13-12-33(22(37)38-23(2,3)4)9-10-34(13)19-14-11-15(24)18(25)31-20(14)35(21(36)32-19)16-7-5-6-8-17(16)39(26,27,28,29)30;1-3-17(34)31-8-9-32(12(2)11-31)19-13-10-14(22)18(23)29-20(13)33(21(35)30-19)15-6-4-5-7-16(15)36(24,25,26,27)28;14-7-5-6(10(15)23-11(7)16)12(25)24-13(26)22-8-3-1-2-4-9(8)27(17,18,19,20)21;14-7-5-6-11(21-10(7)15)23(13(25)22-12(6)24)8-3-1-2-4-9(8)26(16,17,18,19)20;8-4-2-1-3-5(9)6(4)11-7-10;7-3-1-2(6(10)12)4(8)11-5(3)9;7-13(8,9,10,11)6-4-2-1-3-5(6)12;1-6-4-2-3-5-7-6/h3-10,13,15,40H,1,11-12,14H2,2H3;5-8,11,13H,9-10,12H2,1-4H3;3-7,10,12H,1,8-9,11H2,2H3;1-5H,(H2,22,24,25,26);1-5H,(H,22,24,25);1-3,9-10H;1H,(H2,10,12);1-4H,12H2;6-7H,2-5H2,1H3/t15-;13-;12-;;;;;;6-/m000.....0/s1
InChIKeyUZROFDQCCWECSD-JSXKUVNASA-N
MW3436.36 g/mol
LogP39.34
Rot. Bonds21

About CID 158978765

CID 158978765 (PubChem CID 158978765) has the molecular formula C121H104BCl13F32N25O16S6 and a molecular weight of 3436.36 g/mol.

Molecular Properties

Compound NameCID 158978765
PubChem CID158978765
Molecular FormulaC121H104BCl13F32N25O16S6
Molecular Weight3436.36 g/mol
Exact Mass3428.20
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3S(F)(F)(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3S(F)(F)(F)(F)F)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.C[C@H]1CCCCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2S(F)(F)(F)(F)F)c2nc(Cl)c(Cl)cc12.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1ccccc1S(F)(F)(F)(F)F.O=C(NC(=O)c1cc(Cl)c(Cl)nc1Cl)Nc1ccccc1S(F)(F)(F)(F)F.O=c1[nH]c(=O)n(-c2ccccc2S(F)(F)(F)(F)F)c2nc(Cl)c(Cl)cc12.O[B]Oc1c(O)cccc1F
InChIInChI=1S/C27H22ClF6N5O3S.C23H24Cl2F5N5O3S.C21H18Cl2F5N5O2S.C13H7Cl3F5N3O2S.C13H6Cl2F5N3O2S.C6H5BFO3.C6H3Cl3N2O.C6H6F5NS.C6H13N/c1-3-22(41)37-11-12-38(15(2)14-37)25-16-13-17(28)24(23-18(29)7-6-9-20(23)40)35-26(16)39(27(42)36-25)19-8-4-5-10-21(19)43(30,31,32,33)34;1-13-12-33(22(37)38-23(2,3)4)9-10-34(13)19-14-11-15(24)18(25)31-20(14)35(21(36)32-19)16-7-5-6-8-17(16)39(26,27,28,29)30;1-3-17(34)31-8-9-32(12(2)11-31)19-13-10-14(22)18(23)29-20(13)33(21(35)30-19)15-6-4-5-7-16(15)36(24,25,26,27)28;14-7-5-6(10(15)23-11(7)16)12(25)24-13(26)22-8-3-1-2-4-9(8)27(17,18,19,20)21;14-7-5-6-11(21-10(7)15)23(13(25)22-12(6)24)8-3-1-2-4-9(8)26(16,17,18,19)20;8-4-2-1-3-5(9)6(4)11-7-10;7-3-1-2(6(10)12)4(8)11-5(3)9;7-13(8,9,10,11)6-4-2-1-3-5(6)12;1-6-4-2-3-5-7-6/h3-10,13,15,40H,1,11-12,14H2,2H3;5-8,11,13H,9-10,12H2,1-4H3;3-7,10,12H,1,8-9,11H2,2H3;1-5H,(H2,22,24,25,26);1-5H,(H,22,24,25);1-3,9-10H;1H,(H2,10,12);1-4H,12H2;6-7H,2-5H2,1H3/t15-;13-;12-;;;;;;6-/m000.....0/s1
InChIKeyUZROFDQCCWECSD-JSXKUVNASA-N
XLogP39.34
TPSA526.01 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003436.36
LogP ≤ 539.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158978765?
The IUPAC name of CID 158978765 (CID 158978765) is not available.
What is the SMILES notation for CID 158978765?
The canonical SMILES for CID 158978765 is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3S(F)(F)(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3S(F)(F)(F)(F)F)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.C[C@H]1CCCCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2S(F)(F)(F)(F)F)c2nc(Cl)c(Cl)cc12.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1ccccc1S(F)(F)(F)(F)F.O=C(NC(=O)c1cc(Cl)c(Cl)nc1Cl)Nc1ccccc1S(F)(F)(F)(F)F.O=c1[nH]c(=O)n(-c2ccccc2S(F)(F)(F)(F)F)c2nc(Cl)c(Cl)cc12.O[B]Oc1c(O)cccc1F.
What is the InChIKey of CID 158978765?
The InChIKey is UZROFDQCCWECSD-JSXKUVNASA-N. The full InChI is InChI=1S/C27H22ClF6N5O3S.C23H24Cl2F5N5O3S.C21H18Cl2F5N5O2S.C13H7Cl3F5N3O2S.C13H6Cl2F5N3O2S.C6H5BFO3.C6H3Cl3N2O.C6H6F5NS.C6H13N/c1-3-22(41)37-11-12-38(15(2)14-37)25-16-13-17(28)24(23-18(29)7-6-9-20(23)40)35-26(16)39(27(42)36-25)19-8-4-5-10-21(19)43(30,31,32,33)34;1-13-12-33(22(37)38-23(2,3)4)9-10-34(13)19-14-11-15(24)18(25)31-20(14)35(21(36)32-19)16-7-5-6-8-17(16)39(26,27,28,29)30;1-3-17(34)31-8-9-32(12(2)11-31)19-13-10-14(22)18(23)29-20(13)33(21(35)30-19)15-6-4-5-7-16(15)36(24,25,26,27)28;14-7-5-6(10(15)23-11(7)16)12(25)24-13(26)22-8-3-1-2-4-9(8)27(17,18,19,20)21;14-7-5-6-11(21-10(7)15)23(13(25)22-12(6)24)8-3-1-2-4-9(8)26(16,17,18,19)20;8-4-2-1-3-5(9)6(4)11-7-10;7-3-1-2(6(10)12)4(8)11-5(3)9;7-13(8,9,10,11)6-4-2-1-3-5(6)12;1-6-4-2-3-5-7-6/h3-10,13,15,40H,1,11-12,14H2,2H3;5-8,11,13H,9-10,12H2,1-4H3;3-7,10,12H,1,8-9,11H2,2H3;1-5H,(H2,22,24,25,26);1-5H,(H,22,24,25);1-3,9-10H;1H,(H2,10,12);1-4H,12H2;6-7H,2-5H2,1H3/t15-;13-;12-;;;;;;6-/m000.....0/s1.
What are the key properties of CID 158978765?
CID 158978765 has a molecular weight of 3436.36 g/mol, XLogP of 39.34, 21 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158978765 is sourced from PubChem (CID 158978765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).