CID 158191806

About CID 158191806

CID 158191806 (PubChem CID 158191806) has the molecular formula C110H182B2ClF9I3N17NaO17S and a molecular weight of 2678.60 g/mol.

Molecular Properties

Compound Name	CID 158191806
PubChem CID	158191806
Molecular Formula	C110H182B2ClF9I3N17NaO17S
Molecular Weight	2678.60 g/mol
Exact Mass	2677.04
IUPAC Name	—
SMILES	C.C.C.C.C1COCCN1.CC1(N)CC(O)C1.CC1(NC(=O)OC(C)(C)C)CC(=O)C1.CC1(NC(=O)OC(C)(C)C)CC(O)C1.CC1(Nc2cc(I)cc(F)n2)CC(O)C1.CC1(Nc2cc(I)cc(N)n2)CC(O)C1.CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2(C)CC(O)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Fc1cc(I)cc(F)n1.S.[B].[H-].[Na+]
InChI	InChI=1S/C24H30F3N5O2.C20H28BF3N2O3.C10H12FIN2O.C10H14IN3O.C10H19NO3.C10H17NO3.C5H2F2IN.C5H11NO.C4H9NO.2C4H10O.4CH4.B.ClH.Na.H2S.H/c1-14-3-4-17(29-22(34)32-6-5-15(13-32)10-24(25,26)27)9-19(14)16-7-20(28)30-21(8-16)31-23(2)11-18(33)12-23;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-10(4-7(15)5-10)14-9-3-6(12)2-8(11)13-9;1-10(4-7(15)5-10)14-9-3-6(11)2-8(12)13-9;21-9(2,3)14-8(13)11-10(4)5-7(12)6-10;6-4-1-3(8)2-5(7)9-4;1-5(6)2-4(7)3-5;1-3-6-4-2-5-1;21-3-5-4-2;;;;;;;;;/h3-4,7-9,15,18,33H,5-6,10-13H2,1-2H3,(H,29,34)(H3,28,30,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,7,15H,4-5H2,1H3,(H,13,14);2-3,7,15H,4-5H2,1H3,(H3,12,13,14);7,12H,5-6H2,1-4H3,(H,11,13);5-6H2,1-4H3,(H,11,13);1-2H;4,7H,2-3,6H2,1H3;5H,1-4H2;23-4H2,1-2H3;41H4;;1H;;1H2;/q;;;;;;;;;;;;;;;;;+1;;-1/t15-,18?,23?;14-;;;;;;;;;;;;;;;;;;/m00................../s1
InChIKey	XXZPSWPEKFCSHA-HAJQBIANSA-N
XLogP	19.00
TPSA	483.45 Å²
H-Bond Donors	16
H-Bond Acceptors	28
Rotatable Bonds	18
Heavy Atoms	161
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2678.60
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158191806?

The IUPAC name of CID 158191806 (CID 158191806) is not available.

What is the SMILES notation for CID 158191806?

The canonical SMILES for CID 158191806 is C.C.C.C.C1COCCN1.CC1(N)CC(O)C1.CC1(NC(=O)OC(C)(C)C)CC(=O)C1.CC1(NC(=O)OC(C)(C)C)CC(O)C1.CC1(Nc2cc(I)cc(F)n2)CC(O)C1.CC1(Nc2cc(I)cc(N)n2)CC(O)C1.CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2(C)CC(O)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Fc1cc(I)cc(F)n1.S.[B].[H-].[Na+].

What is the InChIKey of CID 158191806?

The InChIKey is XXZPSWPEKFCSHA-HAJQBIANSA-N. The full InChI is InChI=1S/C24H30F3N5O2.C20H28BF3N2O3.C10H12FIN2O.C10H14IN3O.C10H19NO3.C10H17NO3.C5H2F2IN.C5H11NO.C4H9NO.2C4H10O.4CH4.B.ClH.Na.H2S.H/c1-14-3-4-17(29-22(34)32-6-5-15(13-32)10-24(25,26)27)9-19(14)16-7-20(28)30-21(8-16)31-23(2)11-18(33)12-23;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-10(4-7(15)5-10)14-9-3-6(12)2-8(11)13-9;1-10(4-7(15)5-10)14-9-3-6(11)2-8(12)13-9;2*1-9(2,3)14-8(13)11-10(4)5-7(12)6-10;6-4-1-3(8)2-5(7)9-4;1-5(6)2-4(7)3-5;1-3-6-4-2-5-1;2*1-3-5-4-2;;;;;;;;;/h3-4,7-9,15,18,33H,5-6,10-13H2,1-2H3,(H,29,34)(H3,28,30,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,7,15H,4-5H2,1H3,(H,13,14);2-3,7,15H,4-5H2,1H3,(H3,12,13,14);7,12H,5-6H2,1-4H3,(H,11,13);5-6H2,1-4H3,(H,11,13);1-2H;4,7H,2-3,6H2,1H3;5H,1-4H2;2*3-4H2,1-2H3;4*1H4;;1H;;1H2;/q;;;;;;;;;;;;;;;;;+1;;-1/t15-,18?,23?;14-;;;;;;;;;;;;;;;;;;/m00................../s1.

What are the key properties of CID 158191806?

CID 158191806 has a molecular weight of 2678.60 g/mol, XLogP of 19.00, 18 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158191806 is sourced from PubChem (CID 158191806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).