CID 157063793

C104H111BBrClF4N18O15S10 — CID 157063793

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc(F)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.Fc1ccc(Br)cn1.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H27FN6O3.C21H29BN2O5.C20H20FN3O3.C16H12FN3O3.C13H17N3O.C5H3BrFN.ClH.S4.S3.S2.H2S/c1-16-3-2-4-25(33-16)34-29(39)27-18-5-8-20(11-18)36(27)26(37)15-35-14-22(28(31)38)21-12-17(6-9-23(21)35)19-7-10-24(30)32-13-19;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;1-20(2,3)27-18(25)11-24-10-15(19(22)26)14-8-12(4-6-16(14)24)13-5-7-17(21)23-9-13;17-14-4-2-10(6-19-14)9-1-3-13-11(5-9)12(16(18)23)7-20(13)8-15(21)22;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-4-1-2-5(7)8-3-4;;1-3-4-2;1-3-2;1-2;/h2-4,6-7,9-10,12-14,18,20,27H,5,8,11,15H2,1H3,(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);4-10H,11H2,1-3H3,(H2,22,26);1-7H,8H2,(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H;1H;;;;1H2/t18?,20?,27-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyPYUKUNUQYIUSKT-AJHDSQFVSA-N
MW2375.97 g/mol
LogP15.32
Rot. Bonds20

About CID 157063793

CID 157063793 (PubChem CID 157063793) has the molecular formula C104H111BBrClF4N18O15S10 and a molecular weight of 2375.97 g/mol.

Molecular Properties

Compound NameCID 157063793
PubChem CID157063793
Molecular FormulaC104H111BBrClF4N18O15S10
Molecular Weight2375.97 g/mol
Exact Mass2372.46
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc(F)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.Fc1ccc(Br)cn1.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H27FN6O3.C21H29BN2O5.C20H20FN3O3.C16H12FN3O3.C13H17N3O.C5H3BrFN.ClH.S4.S3.S2.H2S/c1-16-3-2-4-25(33-16)34-29(39)27-18-5-8-20(11-18)36(27)26(37)15-35-14-22(28(31)38)21-12-17(6-9-23(21)35)19-7-10-24(30)32-13-19;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;1-20(2,3)27-18(25)11-24-10-15(19(22)26)14-8-12(4-6-16(14)24)13-5-7-17(21)23-9-13;17-14-4-2-10(6-19-14)9-1-3-13-11(5-9)12(16(18)23)7-20(13)8-15(21)22;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-4-1-2-5(7)8-3-4;;1-3-4-2;1-3-2;1-2;/h2-4,6-7,9-10,12-14,18,20,27H,5,8,11,15H2,1H3,(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);4-10H,11H2,1-3H3,(H2,22,26);1-7H,8H2,(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H;1H;;;;1H2/t18?,20?,27-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyPYUKUNUQYIUSKT-AJHDSQFVSA-N
XLogP15.32
TPSA468.32 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002375.97
LogP ≤ 515.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

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 157063793?
The IUPAC name of CID 157063793 (CID 157063793) is not available.
What is the SMILES notation for CID 157063793?
The canonical SMILES for CID 157063793 is CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc(F)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.Fc1ccc(Br)cn1.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157063793?
The InChIKey is PYUKUNUQYIUSKT-AJHDSQFVSA-N. The full InChI is InChI=1S/C29H27FN6O3.C21H29BN2O5.C20H20FN3O3.C16H12FN3O3.C13H17N3O.C5H3BrFN.ClH.S4.S3.S2.H2S/c1-16-3-2-4-25(33-16)34-29(39)27-18-5-8-20(11-18)36(27)26(37)15-35-14-22(28(31)38)21-12-17(6-9-23(21)35)19-7-10-24(30)32-13-19;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;1-20(2,3)27-18(25)11-24-10-15(19(22)26)14-8-12(4-6-16(14)24)13-5-7-17(21)23-9-13;17-14-4-2-10(6-19-14)9-1-3-13-11(5-9)12(16(18)23)7-20(13)8-15(21)22;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-4-1-2-5(7)8-3-4;;1-3-4-2;1-3-2;1-2;/h2-4,6-7,9-10,12-14,18,20,27H,5,8,11,15H2,1H3,(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);4-10H,11H2,1-3H3,(H2,22,26);1-7H,8H2,(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H;1H;;;;1H2/t18?,20?,27-;;;;9?,10?,12-;;;;;;/m0...0....../s1.
What are the key properties of CID 157063793?
CID 157063793 has a molecular weight of 2375.97 g/mol, XLogP of 15.32, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157063793 is sourced from PubChem (CID 157063793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).