CID 160519864

C104H116BBrClF3N18O16S10 — CID 160519864

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ccc(Br)cn1.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H26N6O3.C21H29BN2O5.C21H23N3O3.C17H15N3O3.C10H13N3O.C6H6BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-16-7-8-20(14-28-16)19-9-10-22-21(13-19)26(18(3)34)31-33(22)15-25(35)32-12-11-23(32)27(36)30-24-6-4-5-17(2)29-24;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;1-13-6-7-16(11-22-13)15-8-9-18-17(10-15)20(14(2)25)23-24(18)12-19(26)27-21(3,4)5;1-10-3-4-13(8-18-10)12-5-6-15-14(7-12)17(11(2)21)19-20(15)9-16(22)23;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;1-5-2-3-6(7)4-8-5;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h4-10,13-14,23H,11-12,15H2,1-3H3,(H,29,30,36);9-11H,12H2,1-8H3;6-11H,12H2,1-5H3;3-8H,9H2,1-2H3,(H,22,23);2-4,8,11H,5-6H2,1H3,(H,12,13,14);2-4H,1H3;1H;1H;;;;1H2/t23-;;;;8-;;;;;;;/m0...0......./s1
InChIKeyIXOLPADKTXCSMQ-RRJYYAEQSA-N
MW2378.01 g/mol
LogP17.18
Rot. Bonds20

About CID 160519864

CID 160519864 (PubChem CID 160519864) has the molecular formula C104H116BBrClF3N18O16S10 and a molecular weight of 2378.01 g/mol.

Molecular Properties

Compound NameCID 160519864
PubChem CID160519864
Molecular FormulaC104H116BBrClF3N18O16S10
Molecular Weight2378.01 g/mol
Exact Mass2374.49
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ccc(Br)cn1.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H26N6O3.C21H29BN2O5.C21H23N3O3.C17H15N3O3.C10H13N3O.C6H6BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-16-7-8-20(14-28-16)19-9-10-22-21(13-19)26(18(3)34)31-33(22)15-25(35)32-12-11-23(32)27(36)30-24-6-4-5-17(2)29-24;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;1-13-6-7-16(11-22-13)15-8-9-18-17(10-15)20(14(2)25)23-24(18)12-19(26)27-21(3,4)5;1-10-3-4-13(8-18-10)12-5-6-15-14(7-12)17(11(2)21)19-20(15)9-16(22)23;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;1-5-2-3-6(7)4-8-5;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h4-10,13-14,23H,11-12,15H2,1-3H3,(H,29,30,36);9-11H,12H2,1-8H3;6-11H,12H2,1-5H3;3-8H,9H2,1-2H3,(H,22,23);2-4,8,11H,5-6H2,1H3,(H,12,13,14);2-4H,1H3;1H;1H;;;;1H2/t23-;;;;8-;;;;;;;/m0...0......./s1
InChIKeyIXOLPADKTXCSMQ-RRJYYAEQSA-N
XLogP17.18
TPSA432.87 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.01
LogP ≤ 517.18
H-Bond Donors ≤ 54
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 160519864?
The IUPAC name of CID 160519864 (CID 160519864) is not available.
What is the SMILES notation for CID 160519864?
The canonical SMILES for CID 160519864 is CC(=O)c1nn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ccc(Br)cn1.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 160519864?
The InChIKey is IXOLPADKTXCSMQ-RRJYYAEQSA-N. The full InChI is InChI=1S/C27H26N6O3.C21H29BN2O5.C21H23N3O3.C17H15N3O3.C10H13N3O.C6H6BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-16-7-8-20(14-28-16)19-9-10-22-21(13-19)26(18(3)34)31-33(22)15-25(35)32-12-11-23(32)27(36)30-24-6-4-5-17(2)29-24;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;1-13-6-7-16(11-22-13)15-8-9-18-17(10-15)20(14(2)25)23-24(18)12-19(26)27-21(3,4)5;1-10-3-4-13(8-18-10)12-5-6-15-14(7-12)17(11(2)21)19-20(15)9-16(22)23;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;1-5-2-3-6(7)4-8-5;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h4-10,13-14,23H,11-12,15H2,1-3H3,(H,29,30,36);9-11H,12H2,1-8H3;6-11H,12H2,1-5H3;3-8H,9H2,1-2H3,(H,22,23);2-4,8,11H,5-6H2,1H3,(H,12,13,14);2-4H,1H3;1H;1H;;;;1H2/t23-;;;;8-;;;;;;;/m0...0......./s1.
What are the key properties of CID 160519864?
CID 160519864 has a molecular weight of 2378.01 g/mol, XLogP of 17.18, 20 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160519864 is sourced from PubChem (CID 160519864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).