CID 161109415

C87H104Cl2F12N24O14S10 — CID 161109415

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.Cl.Cl.Nc1ccn(CC(F)(F)F)n1.O=C(Nc1ccn(CC(F)(F)F)n1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H25F3N8O3.C16H21F3N4O3.C16H14N4O3.C11H13F3N4O.C11H17NO4.C5H6F3N3.CH4.2ClH.S4.S3.S2.H2S/c1-14(39)24-20-7-16(18-9-31-15(2)32-10-18)3-4-21(20)38(35-24)12-23(40)37-11-17-8-19(17)25(37)26(41)33-22-5-6-36(34-22)13-27(28,29)30;1-15(2,3)26-14(25)23-7-9-6-10(9)12(23)13(24)20-11-4-5-22(21-11)8-16(17,18)19;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;12-11(13,14)5-18-2-1-8(17-18)16-10(19)9-7-3-6(7)4-15-9;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;6-5(7,8)3-11-2-1-4(9)10-11;;;;1-3-4-2;1-3-2;1-2;/h3-7,9-10,17,19,25H,8,11-13H2,1-2H3,(H,33,34,41);4-5,9-10,12H,6-8H2,1-3H3,(H,20,21,24);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,9,15H,3-5H2,(H,16,17,19);6-8H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);1H4;2*1H;;;;1H2/t17-,19-,25+;9-,10-,12+;;6-,7-,9+;6-,7-,8+;;;;;;;;/m11.11......../s1
InChIKeyFIQUFUDZRAHDQK-LWCRUAQQSA-N
MW2329.49 g/mol
LogP12.89
Rot. Bonds19

About CID 161109415

CID 161109415 (PubChem CID 161109415) has the molecular formula C87H104Cl2F12N24O14S10 and a molecular weight of 2329.49 g/mol.

Molecular Properties

Compound NameCID 161109415
PubChem CID161109415
Molecular FormulaC87H104Cl2F12N24O14S10
Molecular Weight2329.49 g/mol
Exact Mass2326.46
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.Cl.Cl.Nc1ccn(CC(F)(F)F)n1.O=C(Nc1ccn(CC(F)(F)F)n1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H25F3N8O3.C16H21F3N4O3.C16H14N4O3.C11H13F3N4O.C11H17NO4.C5H6F3N3.CH4.2ClH.S4.S3.S2.H2S/c1-14(39)24-20-7-16(18-9-31-15(2)32-10-18)3-4-21(20)38(35-24)12-23(40)37-11-17-8-19(17)25(37)26(41)33-22-5-6-36(34-22)13-27(28,29)30;1-15(2,3)26-14(25)23-7-9-6-10(9)12(23)13(24)20-11-4-5-22(21-11)8-16(17,18)19;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;12-11(13,14)5-18-2-1-8(17-18)16-10(19)9-7-3-6(7)4-15-9;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;6-5(7,8)3-11-2-1-4(9)10-11;;;;1-3-4-2;1-3-2;1-2;/h3-7,9-10,17,19,25H,8,11-13H2,1-2H3,(H,33,34,41);4-5,9-10,12H,6-8H2,1-3H3,(H,20,21,24);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,9,15H,3-5H2,(H,16,17,19);6-8H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);1H4;2*1H;;;;1H2/t17-,19-,25+;9-,10-,12+;;6-,7-,9+;6-,7-,8+;;;;;;;;/m11.11......../s1
InChIKeyFIQUFUDZRAHDQK-LWCRUAQQSA-N
XLogP12.89
TPSA471.96 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002329.49
LogP ≤ 512.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of CID 161109415?
The IUPAC name of CID 161109415 (CID 161109415) is not available.
What is the SMILES notation for CID 161109415?
The canonical SMILES for CID 161109415 is C.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.Cl.Cl.Nc1ccn(CC(F)(F)F)n1.O=C(Nc1ccn(CC(F)(F)F)n1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 161109415?
The InChIKey is FIQUFUDZRAHDQK-LWCRUAQQSA-N. The full InChI is InChI=1S/C27H25F3N8O3.C16H21F3N4O3.C16H14N4O3.C11H13F3N4O.C11H17NO4.C5H6F3N3.CH4.2ClH.S4.S3.S2.H2S/c1-14(39)24-20-7-16(18-9-31-15(2)32-10-18)3-4-21(20)38(35-24)12-23(40)37-11-17-8-19(17)25(37)26(41)33-22-5-6-36(34-22)13-27(28,29)30;1-15(2,3)26-14(25)23-7-9-6-10(9)12(23)13(24)20-11-4-5-22(21-11)8-16(17,18)19;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;12-11(13,14)5-18-2-1-8(17-18)16-10(19)9-7-3-6(7)4-15-9;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;6-5(7,8)3-11-2-1-4(9)10-11;;;;1-3-4-2;1-3-2;1-2;/h3-7,9-10,17,19,25H,8,11-13H2,1-2H3,(H,33,34,41);4-5,9-10,12H,6-8H2,1-3H3,(H,20,21,24);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,9,15H,3-5H2,(H,16,17,19);6-8H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);1H4;2*1H;;;;1H2/t17-,19-,25+;9-,10-,12+;;6-,7-,9+;6-,7-,8+;;;;;;;;/m11.11......../s1.
What are the key properties of CID 161109415?
CID 161109415 has a molecular weight of 2329.49 g/mol, XLogP of 12.89, 19 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161109415 is sourced from PubChem (CID 161109415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).