CID 158791944

C113H119BBrClF8N22O17S15 — CID 158791944

IUPAC—
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cc2ncc(Br)cn2n1.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C30H25F4N7O4.C23H24N4O3.C22H30BNO5.C19H16N4O3.C11H11F4N3O2.C7H6BrN3.CH4.ClH.S5.S4.S3.S2.H2S/c1-16-8-26-35-11-19(12-41(26)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-25-4-3-5-27(36-25)45-30(32,33)34;1-14-8-21-24-10-17(11-27(21)25-14)16-6-7-20-18(9-16)19(15(2)28)12-26(20)13-22(29)30-23(3,4)5;1-14(25)17-12-24(13-19(26)27-20(2,3)4)18-10-9-15(11-16(17)18)23-28-21(5,6)22(7,8)29-23;1-11-5-18-20-7-14(8-23(18)21-11)13-3-4-17-15(6-13)16(12(2)24)9-22(17)10-19(25)26;12-6-4-7(16-5-6)10(19)18-8-2-1-3-9(17-8)20-11(13,14)15;1-5-2-7-9-3-6(8)4-11(7)10-5;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44);6-12H,13H2,1-5H3;9-12H,13H2,1-8H3;3-9H,10H2,1-2H3,(H,25,26);1-3,6-7,16H,4-5H2,(H,17,18,19);2-4H,1H3;1H4;1H;;;;;1H2/t20-,24+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyFRLPOATUAHRSBV-FOSVDCLUSA-N
MW2816.49 g/mol
LogP19.92
Rot. Bonds22

About CID 158791944

CID 158791944 (PubChem CID 158791944) has the molecular formula C113H119BBrClF8N22O17S15 and a molecular weight of 2816.49 g/mol.

Molecular Properties

Compound NameCID 158791944
PubChem CID158791944
Molecular FormulaC113H119BBrClF8N22O17S15
Molecular Weight2816.49 g/mol
Exact Mass2812.38
IUPAC Name—
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cc2ncc(Br)cn2n1.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C30H25F4N7O4.C23H24N4O3.C22H30BNO5.C19H16N4O3.C11H11F4N3O2.C7H6BrN3.CH4.ClH.S5.S4.S3.S2.H2S/c1-16-8-26-35-11-19(12-41(26)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-25-4-3-5-27(36-25)45-30(32,33)34;1-14-8-21-24-10-17(11-27(21)25-14)16-6-7-20-18(9-16)19(15(2)28)12-26(20)13-22(29)30-23(3,4)5;1-14(25)17-12-24(13-19(26)27-20(2,3)4)18-10-9-15(11-16(17)18)23-28-21(5,6)22(7,8)29-23;1-11-5-18-20-7-14(8-23(18)21-11)13-3-4-17-15(6-13)16(12(2)24)9-22(17)10-19(25)26;12-6-4-7(16-5-6)10(19)18-8-2-1-3-9(17-8)20-11(13,14)15;1-5-2-7-9-3-6(8)4-11(7)10-5;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44);6-12H,13H2,1-5H3;9-12H,13H2,1-8H3;3-9H,10H2,1-2H3,(H,25,26);1-3,6-7,16H,4-5H2,(H,17,18,19);2-4H,1H3;1H4;1H;;;;;1H2/t20-,24+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyFRLPOATUAHRSBV-FOSVDCLUSA-N
XLogP19.92
TPSA451.90 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds22
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002816.49
LogP ≤ 519.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158791944?
The IUPAC name of CID 158791944 (CID 158791944) is not available.
What is the SMILES notation for CID 158791944?
The canonical SMILES for CID 158791944 is C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cc2ncc(Br)cn2n1.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158791944?
The InChIKey is FRLPOATUAHRSBV-FOSVDCLUSA-N. The full InChI is InChI=1S/C30H25F4N7O4.C23H24N4O3.C22H30BNO5.C19H16N4O3.C11H11F4N3O2.C7H6BrN3.CH4.ClH.S5.S4.S3.S2.H2S/c1-16-8-26-35-11-19(12-41(26)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-25-4-3-5-27(36-25)45-30(32,33)34;1-14-8-21-24-10-17(11-27(21)25-14)16-6-7-20-18(9-16)19(15(2)28)12-26(20)13-22(29)30-23(3,4)5;1-14(25)17-12-24(13-19(26)27-20(2,3)4)18-10-9-15(11-16(17)18)23-28-21(5,6)22(7,8)29-23;1-11-5-18-20-7-14(8-23(18)21-11)13-3-4-17-15(6-13)16(12(2)24)9-22(17)10-19(25)26;12-6-4-7(16-5-6)10(19)18-8-2-1-3-9(17-8)20-11(13,14)15;1-5-2-7-9-3-6(8)4-11(7)10-5;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44);6-12H,13H2,1-5H3;9-12H,13H2,1-8H3;3-9H,10H2,1-2H3,(H,25,26);1-3,6-7,16H,4-5H2,(H,17,18,19);2-4H,1H3;1H4;1H;;;;;1H2/t20-,24+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 158791944?
CID 158791944 has a molecular weight of 2816.49 g/mol, XLogP of 19.92, 22 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158791944 is sourced from PubChem (CID 158791944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).