CID 159395163

C106H120BBrClF3N22O16S10 — CID 159395163

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc(N)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(N)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc(N)nc3)cc12.Nc1ccc(Br)cn1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H29N7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C13H17N3O.C5H5BrN2.C2HF3O.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;3-2(4,5)1-6;;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,(H2,30,32)(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);4-10H,11H2,1-3H3,(H2,21,23)(H2,22,26);1-7H,8H2,(H2,17,19)(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H,(H2,7,8);1H;1H;;;;1H2/t18?,20?,27-;;;;9?,10?,12-;;;;;;;/m0...0......./s1
InChIKeyDREDUYZNYNBETE-FDNPNNKDSA-N
MW2462.10 g/mol
LogP13.84
Rot. Bonds20

About CID 159395163

CID 159395163 (PubChem CID 159395163) has the molecular formula C106H120BBrClF3N22O16S10 and a molecular weight of 2462.10 g/mol.

Molecular Properties

Compound NameCID 159395163
PubChem CID159395163
Molecular FormulaC106H120BBrClF3N22O16S10
Molecular Weight2462.10 g/mol
Exact Mass2458.54
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc(N)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(N)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc(N)nc3)cc12.Nc1ccc(Br)cn1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H29N7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C13H17N3O.C5H5BrN2.C2HF3O.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;3-2(4,5)1-6;;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,(H2,30,32)(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);4-10H,11H2,1-3H3,(H2,21,23)(H2,22,26);1-7H,8H2,(H2,17,19)(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H,(H2,7,8);1H;1H;;;;1H2/t18?,20?,27-;;;;9?,10?,12-;;;;;;;/m0...0......./s1
InChIKeyDREDUYZNYNBETE-FDNPNNKDSA-N
XLogP13.84
TPSA589.47 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002462.10
LogP ≤ 513.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159395163?
The IUPAC name of CID 159395163 (CID 159395163) is not available.
What is the SMILES notation for CID 159395163?
The canonical SMILES for CID 159395163 is CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc(N)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(N)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc(N)nc3)cc12.Nc1ccc(Br)cn1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159395163?
The InChIKey is DREDUYZNYNBETE-FDNPNNKDSA-N. The full InChI is InChI=1S/C29H29N7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C13H17N3O.C5H5BrN2.C2HF3O.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;3-2(4,5)1-6;;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,(H2,30,32)(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);4-10H,11H2,1-3H3,(H2,21,23)(H2,22,26);1-7H,8H2,(H2,17,19)(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H,(H2,7,8);1H;1H;;;;1H2/t18?,20?,27-;;;;9?,10?,12-;;;;;;;/m0...0......./s1.
What are the key properties of CID 159395163?
CID 159395163 has a molecular weight of 2462.10 g/mol, XLogP of 13.84, 20 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159395163 is sourced from PubChem (CID 159395163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).