CID 160976987

C114H123BBrClF8N22O17S15 — CID 160976987

IUPAC—
SMILESC.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
InChIInChI=1S/C30H25F4N7O4.C23H24N4O3.C22H30BNO5.C19H16N4O3.C11H11F4N3O2.C7H6BrN3.2CH4.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;2*1H4;1H;;;;;1H2/t20-,24+;;;;6-,7+;;;;;;;;;/m1...1........./s1
InChIKeyKIHOGJOGRNZFGJ-RBVJBOFISA-N
MW2832.53 g/mol
LogP20.56
Rot. Bonds22

About CID 160976987

CID 160976987 (PubChem CID 160976987) has the molecular formula C114H123BBrClF8N22O17S15 and a molecular weight of 2832.53 g/mol.

Molecular Properties

Compound NameCID 160976987
PubChem CID160976987
Molecular FormulaC114H123BBrClF8N22O17S15
Molecular Weight2832.53 g/mol
Exact Mass2828.41
IUPAC Name—
SMILESC.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
InChIInChI=1S/C30H25F4N7O4.C23H24N4O3.C22H30BNO5.C19H16N4O3.C11H11F4N3O2.C7H6BrN3.2CH4.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;2*1H4;1H;;;;;1H2/t20-,24+;;;;6-,7+;;;;;;;;;/m1...1........./s1
InChIKeyKIHOGJOGRNZFGJ-RBVJBOFISA-N
XLogP20.56
TPSA451.90 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds22
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002832.53
LogP ≤ 520.56
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 160976987?
The IUPAC name of CID 160976987 (CID 160976987) is not available.
What is the SMILES notation for CID 160976987?
The canonical SMILES for CID 160976987 is C.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 160976987?
The InChIKey is KIHOGJOGRNZFGJ-RBVJBOFISA-N. The full InChI is InChI=1S/C30H25F4N7O4.C23H24N4O3.C22H30BNO5.C19H16N4O3.C11H11F4N3O2.C7H6BrN3.2CH4.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;2*1H4;1H;;;;;1H2/t20-,24+;;;;6-,7+;;;;;;;;;/m1...1........./s1.
What are the key properties of CID 160976987?
CID 160976987 has a molecular weight of 2832.53 g/mol, XLogP of 20.56, 22 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160976987 is sourced from PubChem (CID 160976987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).