CID 162236938

C136H143BBr3Cl14F15N20O26S21 — CID 162236938

IUPAC—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccc3[nH]cnc3c2Cl)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccc3ncn(C(=O)OCC(Cl)(Cl)Cl)c3c2Cl)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Clc1c(Br)ccc2[nH]cnc12.Nc1cccc(Br)c1F.O=C(Cl)OCC(Cl)(Cl)Cl.O=C(Nc1cccc(-c2ccc3ncn(C(=O)OCC(Cl)(Cl)Cl)c3c2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C26H24Cl4F2N4O5.C23H23ClF2N4O3.C22H31BF2N2O5.C21H16Cl4F2N4O3.C16H19BrF2N2O3.C10H16FNO4.C7H4BrClN2.C6H5BrFN.C3H2Cl4O2.C2HF3O.S6.S5.S4.S3.S2.H2S/c1-25(2,3)41-24(39)35-10-13(31)9-18(35)22(37)34-16-6-4-5-15(20(16)32)14-7-8-17-21(19(14)27)36(12-33-17)23(38)40-11-26(28,29)30;1-23(2,3)33-22(32)30-10-12(25)9-17(30)21(31)29-15-6-4-5-14(19(15)26)13-7-8-16-20(18(13)24)28-11-27-16;1-20(2,3)30-19(29)27-12-13(24)11-16(27)18(28)26-15-10-8-9-14(17(15)25)23-31-21(4,5)22(6,7)32-23;22-16-11(4-5-14-18(16)31(9-29-14)20(33)34-8-21(23,24)25)12-2-1-3-13(17(12)27)30-19(32)15-6-10(26)7-28-15;1-16(2,3)24-15(23)21-8-9(18)7-12(21)14(22)20-11-6-4-5-10(17)13(11)19;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-4-1-2-5-7(6(4)9)11-3-10-5;7-4-2-1-3-5(9)6(4)8;4-2(8)9-1-3(5,6)7;3-2(4,5)1-6;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8,12-13,18H,9-11H2,1-3H3,(H,34,37);4-8,11-12,17H,9-10H2,1-3H3,(H,27,28)(H,29,31);8-10,13,16H,11-12H2,1-7H3,(H,26,28);1-5,9-10,15,28H,6-8H2,(H,30,32);4-6,9,12H,7-8H2,1-3H3,(H,20,22);6-7H,4-5H2,1-3H3,(H,13,14);1-3H,(H,10,11);1-3H,9H2;1H2;1H;;;;;;1H2/t13-,18+;12-,17+;13-,16+;10-,15+;9-,12+;6-,7+;;;;;;;;;;/m111111........../s1
InChIKeyZWELERNCPMOKFO-SLJLEZOISA-N
MW4179.00 g/mol
LogP35.33
Rot. Bonds18

About CID 162236938

CID 162236938 (PubChem CID 162236938) has the molecular formula C136H143BBr3Cl14F15N20O26S21 and a molecular weight of 4179.00 g/mol.

Molecular Properties

Compound NameCID 162236938
PubChem CID162236938
Molecular FormulaC136H143BBr3Cl14F15N20O26S21
Molecular Weight4179.00 g/mol
Exact Mass4165.77
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccc3[nH]cnc3c2Cl)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccc3ncn(C(=O)OCC(Cl)(Cl)Cl)c3c2Cl)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Clc1c(Br)ccc2[nH]cnc12.Nc1cccc(Br)c1F.O=C(Cl)OCC(Cl)(Cl)Cl.O=C(Nc1cccc(-c2ccc3ncn(C(=O)OCC(Cl)(Cl)Cl)c3c2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C26H24Cl4F2N4O5.C23H23ClF2N4O3.C22H31BF2N2O5.C21H16Cl4F2N4O3.C16H19BrF2N2O3.C10H16FNO4.C7H4BrClN2.C6H5BrFN.C3H2Cl4O2.C2HF3O.S6.S5.S4.S3.S2.H2S/c1-25(2,3)41-24(39)35-10-13(31)9-18(35)22(37)34-16-6-4-5-15(20(16)32)14-7-8-17-21(19(14)27)36(12-33-17)23(38)40-11-26(28,29)30;1-23(2,3)33-22(32)30-10-12(25)9-17(30)21(31)29-15-6-4-5-14(19(15)26)13-7-8-16-20(18(13)24)28-11-27-16;1-20(2,3)30-19(29)27-12-13(24)11-16(27)18(28)26-15-10-8-9-14(17(15)25)23-31-21(4,5)22(6,7)32-23;22-16-11(4-5-14-18(16)31(9-29-14)20(33)34-8-21(23,24)25)12-2-1-3-13(17(12)27)30-19(32)15-6-10(26)7-28-15;1-16(2,3)24-15(23)21-8-9(18)7-12(21)14(22)20-11-6-4-5-10(17)13(11)19;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-4-1-2-5-7(6(4)9)11-3-10-5;7-4-2-1-3-5(9)6(4)8;4-2(8)9-1-3(5,6)7;3-2(4,5)1-6;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8,12-13,18H,9-11H2,1-3H3,(H,34,37);4-8,11-12,17H,9-10H2,1-3H3,(H,27,28)(H,29,31);8-10,13,16H,11-12H2,1-7H3,(H,26,28);1-5,9-10,15,28H,6-8H2,(H,30,32);4-6,9,12H,7-8H2,1-3H3,(H,20,22);6-7H,4-5H2,1-3H3,(H,13,14);1-3H,(H,10,11);1-3H,9H2;1H2;1H;;;;;;1H2/t13-,18+;12-,17+;13-,16+;10-,15+;9-,12+;6-,7+;;;;;;;;;;/m111111........../s1
InChIKeyZWELERNCPMOKFO-SLJLEZOISA-N
XLogP35.33
TPSA575.98 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds18
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004179.00
LogP ≤ 535.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

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Frequently Asked Questions

What is the IUPAC name of CID 162236938?
The IUPAC name of CID 162236938 (CID 162236938) is not available.
What is the SMILES notation for CID 162236938?
The canonical SMILES for CID 162236938 is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccc3[nH]cnc3c2Cl)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccc3ncn(C(=O)OCC(Cl)(Cl)Cl)c3c2Cl)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)c1F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Clc1c(Br)ccc2[nH]cnc12.Nc1cccc(Br)c1F.O=C(Cl)OCC(Cl)(Cl)Cl.O=C(Nc1cccc(-c2ccc3ncn(C(=O)OCC(Cl)(Cl)Cl)c3c2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.
What is the InChIKey of CID 162236938?
The InChIKey is ZWELERNCPMOKFO-SLJLEZOISA-N. The full InChI is InChI=1S/C26H24Cl4F2N4O5.C23H23ClF2N4O3.C22H31BF2N2O5.C21H16Cl4F2N4O3.C16H19BrF2N2O3.C10H16FNO4.C7H4BrClN2.C6H5BrFN.C3H2Cl4O2.C2HF3O.S6.S5.S4.S3.S2.H2S/c1-25(2,3)41-24(39)35-10-13(31)9-18(35)22(37)34-16-6-4-5-15(20(16)32)14-7-8-17-21(19(14)27)36(12-33-17)23(38)40-11-26(28,29)30;1-23(2,3)33-22(32)30-10-12(25)9-17(30)21(31)29-15-6-4-5-14(19(15)26)13-7-8-16-20(18(13)24)28-11-27-16;1-20(2,3)30-19(29)27-12-13(24)11-16(27)18(28)26-15-10-8-9-14(17(15)25)23-31-21(4,5)22(6,7)32-23;22-16-11(4-5-14-18(16)31(9-29-14)20(33)34-8-21(23,24)25)12-2-1-3-13(17(12)27)30-19(32)15-6-10(26)7-28-15;1-16(2,3)24-15(23)21-8-9(18)7-12(21)14(22)20-11-6-4-5-10(17)13(11)19;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-4-1-2-5-7(6(4)9)11-3-10-5;7-4-2-1-3-5(9)6(4)8;4-2(8)9-1-3(5,6)7;3-2(4,5)1-6;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8,12-13,18H,9-11H2,1-3H3,(H,34,37);4-8,11-12,17H,9-10H2,1-3H3,(H,27,28)(H,29,31);8-10,13,16H,11-12H2,1-7H3,(H,26,28);1-5,9-10,15,28H,6-8H2,(H,30,32);4-6,9,12H,7-8H2,1-3H3,(H,20,22);6-7H,4-5H2,1-3H3,(H,13,14);1-3H,(H,10,11);1-3H,9H2;1H2;1H;;;;;;1H2/t13-,18+;12-,17+;13-,16+;10-,15+;9-,12+;6-,7+;;;;;;;;;;/m111111........../s1.
What are the key properties of CID 162236938?
CID 162236938 has a molecular weight of 4179.00 g/mol, XLogP of 35.33, 18 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162236938 is sourced from PubChem (CID 162236938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).