CID 160886631

C106H124B3Br4ClF7N38O19S28+ — CID 160886631

IUPAC—
SMILESC.CC(C)(C)OC(=O)Cn1cc(-c2cnn(-c3ncc(F)cn3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnn(-c3ncc(F)cn3)c2)OC1(C)C.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.NC(=O)C1=N[N+](CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)=CC1c1cnn(-c2ncc(F)cn2)c1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(-c2ncc(F)cn2)c1.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.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C23H19BrF2N10O3.C17H18FN7O3.C13H16BFN4O2.C13H10FN7O3.C12H24B2O4.C10H11BrFN3O.C10H14BrN3O3.C7H4BrFN4.CH4.ClH.S7.S6.S5.S4.S3.S2.H2S/c24-17-2-1-3-18(31-17)32-22(39)16-4-13(25)9-35(16)19(37)11-34-10-15(20(33-34)21(27)38)12-5-30-36(8-12)23-28-6-14(26)7-29-23;1-17(2,3)28-13(26)9-24-8-12(14(23-24)15(19)27)10-4-22-25(7-10)16-20-5-11(18)6-21-16;1-12(2)13(3,4)21-14(20-12)9-5-18-19(8-9)11-16-6-10(15)7-17-11;14-8-2-16-13(17-3-8)21-4-7(1-18-21)9-5-20(6-10(22)23)19-11(9)12(15)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-3,5-8,10,13,15-16H,4,9,11H2,(H2-,27,31,32,38,39);4-8H,9H2,1-3H3,(H2,19,27);5-8H,1-4H3;1-5H,6H2,(H2,15,24)(H,22,23);1-8H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1-4H;1H4;1H;;;;;;;1H2/p+1/t13-,15?,16+;;;;;6-,7+;;;;;;;;;;;/m1....1.........../s1
InChIKeyGOJMZFNWRKKYQJ-BHZZEANOSA-O
MW3652.77 g/mol
LogP10.10
Rot. Bonds26

About CID 160886631

CID 160886631 (PubChem CID 160886631) has the molecular formula C106H124B3Br4ClF7N38O19S28+ and a molecular weight of 3652.77 g/mol.

Molecular Properties

Compound NameCID 160886631
PubChem CID160886631
Molecular FormulaC106H124B3Br4ClF7N38O19S28+
Molecular Weight3652.77 g/mol
Exact Mass3644.87
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)Cn1cc(-c2cnn(-c3ncc(F)cn3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnn(-c3ncc(F)cn3)c2)OC1(C)C.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.NC(=O)C1=N[N+](CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)=CC1c1cnn(-c2ncc(F)cn2)c1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(-c2ncc(F)cn2)c1.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.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C23H19BrF2N10O3.C17H18FN7O3.C13H16BFN4O2.C13H10FN7O3.C12H24B2O4.C10H11BrFN3O.C10H14BrN3O3.C7H4BrFN4.CH4.ClH.S7.S6.S5.S4.S3.S2.H2S/c24-17-2-1-3-18(31-17)32-22(39)16-4-13(25)9-35(16)19(37)11-34-10-15(20(33-34)21(27)38)12-5-30-36(8-12)23-28-6-14(26)7-29-23;1-17(2,3)28-13(26)9-24-8-12(14(23-24)15(19)27)10-4-22-25(7-10)16-20-5-11(18)6-21-16;1-12(2)13(3,4)21-14(20-12)9-5-18-19(8-9)11-16-6-10(15)7-17-11;14-8-2-16-13(17-3-8)21-4-7(1-18-21)9-5-20(6-10(22)23)19-11(9)12(15)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-3,5-8,10,13,15-16H,4,9,11H2,(H2-,27,31,32,38,39);4-8H,9H2,1-3H3,(H2,19,27);5-8H,1-4H3;1-5H,6H2,(H2,15,24)(H,22,23);1-8H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1-4H;1H4;1H;;;;;;;1H2/p+1/t13-,15?,16+;;;;;6-,7+;;;;;;;;;;;/m1....1.........../s1
InChIKeyGOJMZFNWRKKYQJ-BHZZEANOSA-O
XLogP10.10
TPSA720.79 Ų
H-Bond Donors8
H-Bond Acceptors60
Rotatable Bonds26
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003652.77
LogP ≤ 510.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160886631?
The IUPAC name of CID 160886631 (CID 160886631) is not available.
What is the SMILES notation for CID 160886631?
The canonical SMILES for CID 160886631 is C.CC(C)(C)OC(=O)Cn1cc(-c2cnn(-c3ncc(F)cn3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnn(-c3ncc(F)cn3)c2)OC1(C)C.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.NC(=O)C1=N[N+](CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)=CC1c1cnn(-c2ncc(F)cn2)c1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(-c2ncc(F)cn2)c1.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.S=S=S=S=S=S.S=S=S=S=S=S=S.
What is the InChIKey of CID 160886631?
The InChIKey is GOJMZFNWRKKYQJ-BHZZEANOSA-O. The full InChI is InChI=1S/C23H19BrF2N10O3.C17H18FN7O3.C13H16BFN4O2.C13H10FN7O3.C12H24B2O4.C10H11BrFN3O.C10H14BrN3O3.C7H4BrFN4.CH4.ClH.S7.S6.S5.S4.S3.S2.H2S/c24-17-2-1-3-18(31-17)32-22(39)16-4-13(25)9-35(16)19(37)11-34-10-15(20(33-34)21(27)38)12-5-30-36(8-12)23-28-6-14(26)7-29-23;1-17(2,3)28-13(26)9-24-8-12(14(23-24)15(19)27)10-4-22-25(7-10)16-20-5-11(18)6-21-16;1-12(2)13(3,4)21-14(20-12)9-5-18-19(8-9)11-16-6-10(15)7-17-11;14-8-2-16-13(17-3-8)21-4-7(1-18-21)9-5-20(6-10(22)23)19-11(9)12(15)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-3,5-8,10,13,15-16H,4,9,11H2,(H2-,27,31,32,38,39);4-8H,9H2,1-3H3,(H2,19,27);5-8H,1-4H3;1-5H,6H2,(H2,15,24)(H,22,23);1-8H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1-4H;1H4;1H;;;;;;;1H2/p+1/t13-,15?,16+;;;;;6-,7+;;;;;;;;;;;/m1....1.........../s1.
What are the key properties of CID 160886631?
CID 160886631 has a molecular weight of 3652.77 g/mol, XLogP of 10.10, 26 rotatable bonds, 8 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160886631 is sourced from PubChem (CID 160886631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).