CID 160582301

C64H66B2Cl6I2N23NaS2 — CID 160582301

IUPAC—

SMILESC.C#C.Cl.Clc1ncc(I)c2nncn12.N[C@@H]1c2ncccc2CC12CCN(c1ncc(I)c3nncn13)CC2.N[C@@H]1c2ncccc2CC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2.N[C@@H]1c2ncccc2CC12CCNCC2.[B][B].[Na+].[S-]c1ccnc(Cl)c1Cl

InChIInChI=1S/C22H20Cl2N8S.C17H18IN7.C12H17N3.C5H3Cl2NS.C5H2ClIN4.C2H2.CH4.B2.ClH.Na/c23-16-14(3-7-27-19(16)24)33-15-11-28-21(32-12-29-30-20(15)32)31-8-4-22(5-9-31)10-13-2-1-6-26-17(13)18(22)25;18-12-9-21-16(25-10-22-23-15(12)25)24-6-3-17(4-7-24)8-11-2-1-5-20-13(11)14(17)19;13-11-10-9(2-1-5-15-10)8-12(11)3-6-14-7-4-12;6-4-3(9)1-2-8-5(4)7;6-5-8-1-3(7)4-10-9-2-11(4)5;1-2;;1-2;;/h1-3,6-7,11-12,18H,4-5,8-10,25H2;1-2,5,9-10,14H,3-4,6-8,19H2;1-2,5,11,14H,3-4,6-8,13H2;1-2H,(H,8,9);1-2H;1-2H;1H4;;1H;/q;;;;;;;;;+1/p-1/t18-;14-;11-;;;;;;;/m111......./s1

InChIKeyYXRKMBSHZUCWBI-UNSLGILVSA-M

MW1732.67 g/mol

LogP8.42

Rot. Bonds4

About CID 160582301

CID 160582301 (PubChem CID 160582301) has the molecular formula C64H66B2Cl6I2N23NaS2 and a molecular weight of 1732.67 g/mol.

Molecular Properties

Compound Name	CID 160582301
PubChem CID	160582301
Molecular Formula	C64H66B2Cl6I2N23NaS2
Molecular Weight	1732.67 g/mol
Exact Mass	1729.16
IUPAC Name	—
SMILES	C.C#C.Cl.Clc1ncc(I)c2nncn12.N[C@@H]1c2ncccc2CC12CCN(c1ncc(I)c3nncn13)CC2.N[C@@H]1c2ncccc2CC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2.N[C@@H]1c2ncccc2CC12CCNCC2.[B][B].[Na+].[S-]c1ccnc(Cl)c1Cl
InChI	InChI=1S/C22H20Cl2N8S.C17H18IN7.C12H17N3.C5H3Cl2NS.C5H2ClIN4.C2H2.CH4.B2.ClH.Na/c23-16-14(3-7-27-19(16)24)33-15-11-28-21(32-12-29-30-20(15)32)31-8-4-22(5-9-31)10-13-2-1-6-26-17(13)18(22)25;18-12-9-21-16(25-10-22-23-15(12)25)24-6-3-17(4-7-24)8-11-2-1-5-20-13(11)14(17)19;13-11-10-9(2-1-5-15-10)8-12(11)3-6-14-7-4-12;6-4-3(9)1-2-8-5(4)7;6-5-8-1-3(7)4-10-9-2-11(4)5;1-2;;1-2;;/h1-3,6-7,11-12,18H,4-5,8-10,25H2;1-2,5,9-10,14H,3-4,6-8,19H2;1-2,5,11,14H,3-4,6-8,13H2;1-2H,(H,8,9);1-2H;1-2H;1H4;;1H;/q;;;;;;;;;+1/p-1/t18-;14-;11-;;;;;;;/m111......./s1
InChIKey	YXRKMBSHZUCWBI-UNSLGILVSA-M
XLogP	8.42
TPSA	290.26 Å²
H-Bond Donors	4
H-Bond Acceptors	25
Rotatable Bonds	4
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.67
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160582301?

The IUPAC name of CID 160582301 (CID 160582301) is not available.

What is the SMILES notation for CID 160582301?

The canonical SMILES for CID 160582301 is C.C#C.Cl.Clc1ncc(I)c2nncn12.N[C@@H]1c2ncccc2CC12CCN(c1ncc(I)c3nncn13)CC2.N[C@@H]1c2ncccc2CC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2.N[C@@H]1c2ncccc2CC12CCNCC2.[B][B].[Na+].[S-]c1ccnc(Cl)c1Cl.

What is the InChIKey of CID 160582301?

The InChIKey is YXRKMBSHZUCWBI-UNSLGILVSA-M. The full InChI is InChI=1S/C22H20Cl2N8S.C17H18IN7.C12H17N3.C5H3Cl2NS.C5H2ClIN4.C2H2.CH4.B2.ClH.Na/c23-16-14(3-7-27-19(16)24)33-15-11-28-21(32-12-29-30-20(15)32)31-8-4-22(5-9-31)10-13-2-1-6-26-17(13)18(22)25;18-12-9-21-16(25-10-22-23-15(12)25)24-6-3-17(4-7-24)8-11-2-1-5-20-13(11)14(17)19;13-11-10-9(2-1-5-15-10)8-12(11)3-6-14-7-4-12;6-4-3(9)1-2-8-5(4)7;6-5-8-1-3(7)4-10-9-2-11(4)5;1-2;;1-2;;/h1-3,6-7,11-12,18H,4-5,8-10,25H2;1-2,5,9-10,14H,3-4,6-8,19H2;1-2,5,11,14H,3-4,6-8,13H2;1-2H,(H,8,9);1-2H;1-2H;1H4;;1H;/q;;;;;;;;;+1/p-1/t18-;14-;11-;;;;;;;/m111......./s1.

What are the key properties of CID 160582301?

CID 160582301 has a molecular weight of 1732.67 g/mol, XLogP of 8.42, 4 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160582301 is sourced from PubChem (CID 160582301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).