CID 160931697

C95H99BBr3ClF6N22O15S15 — CID 160931697

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1ncc(Br)cn1.O=C(Nc1cccc(Br)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/C25H20BrF2N7O3.C21H29BN2O5.C19H19FN4O3.C15H11FN4O3.C10H11BrFN3O.C4H2BrFN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-13(36)23-17-7-14(15-9-29-25(28)30-10-15)5-6-18(17)35(33-23)12-22(37)34-11-16(27)8-19(34)24(38)32-21-4-2-3-20(26)31-21;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(25)17-14-7-12(13-8-21-18(20)22-9-13)5-6-15(14)24(23-17)10-16(26)27-19(2,3)4;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;5-3-1-7-4(6)8-2-3;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-10,16,19H,8,11-12H2,1H3,(H,31,32,38);9-11H,12H2,1-8H3;5-9H,10H2,1-4H3;2-6H,7H2,1H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);1-2H;1H4;1H;;;;;1H2/t16-,19+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyYOGXBETYUHXOHS-KJHXMUMGSA-N
MW2669.95 g/mol
LogP15.54
Rot. Bonds20

About CID 160931697

CID 160931697 (PubChem CID 160931697) has the molecular formula C95H99BBr3ClF6N22O15S15 and a molecular weight of 2669.95 g/mol.

Molecular Properties

Compound NameCID 160931697
PubChem CID160931697
Molecular FormulaC95H99BBr3ClF6N22O15S15
Molecular Weight2669.95 g/mol
Exact Mass2664.07
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1ncc(Br)cn1.O=C(Nc1cccc(Br)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/C25H20BrF2N7O3.C21H29BN2O5.C19H19FN4O3.C15H11FN4O3.C10H11BrFN3O.C4H2BrFN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-13(36)23-17-7-14(15-9-29-25(28)30-10-15)5-6-18(17)35(33-23)12-22(37)34-11-16(27)8-19(34)24(38)32-21-4-2-3-20(26)31-21;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(25)17-14-7-12(13-8-21-18(20)22-9-13)5-6-15(14)24(23-17)10-16(26)27-19(2,3)4;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;5-3-1-7-4(6)8-2-3;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-10,16,19H,8,11-12H2,1H3,(H,31,32,38);9-11H,12H2,1-8H3;5-9H,10H2,1-4H3;2-6H,7H2,1H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);1-2H;1H4;1H;;;;;1H2/t16-,19+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyYOGXBETYUHXOHS-KJHXMUMGSA-N
XLogP15.54
TPSA467.36 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002669.95
LogP ≤ 515.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160931697?
The IUPAC name of CID 160931697 (CID 160931697) is not available.
What is the SMILES notation for CID 160931697?
The canonical SMILES for CID 160931697 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1ncc(Br)cn1.O=C(Nc1cccc(Br)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 160931697?
The InChIKey is YOGXBETYUHXOHS-KJHXMUMGSA-N. The full InChI is InChI=1S/C25H20BrF2N7O3.C21H29BN2O5.C19H19FN4O3.C15H11FN4O3.C10H11BrFN3O.C4H2BrFN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-13(36)23-17-7-14(15-9-29-25(28)30-10-15)5-6-18(17)35(33-23)12-22(37)34-11-16(27)8-19(34)24(38)32-21-4-2-3-20(26)31-21;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(25)17-14-7-12(13-8-21-18(20)22-9-13)5-6-15(14)24(23-17)10-16(26)27-19(2,3)4;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;5-3-1-7-4(6)8-2-3;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-10,16,19H,8,11-12H2,1H3,(H,31,32,38);9-11H,12H2,1-8H3;5-9H,10H2,1-4H3;2-6H,7H2,1H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);1-2H;1H4;1H;;;;;1H2/t16-,19+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 160931697?
CID 160931697 has a molecular weight of 2669.95 g/mol, XLogP of 15.54, 20 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160931697 is sourced from PubChem (CID 160931697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).