CID 167668082

About CID 167668082

CID 167668082 (PubChem CID 167668082) has the molecular formula C122H106B2Br5ClCu2F18K2Li2N3O30 and a molecular weight of 3111.91 g/mol.

Molecular Properties

Compound Name	CID 167668082
PubChem CID	167668082
Molecular Formula	C122H106B2Br5ClCu2F18K2Li2N3O30
Molecular Weight	3111.91 g/mol
Exact Mass	3104.06
IUPAC Name	—
SMILES	C#CC(F)(F)F.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(C(F)(F)F)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(C(F)(F)F)cc2c1.COC(=O)c1cc(Br)c(O)c(Br)c1.COC(=O)c1cc(Br)c2oc(C(F)(F)F)cc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(C(F)(F)F)oc23)c1.NCc1cccc(B(O)O)c1.O=CO[O-].O=[Cu].OCc1cc(Br)c2oc(C(F)(F)F)cc2c1.[B].[Cu].[H-].[H-].[K+].[K+].[Li+].[Li+].[OH-]
InChI	InChI=1S/C27H24F3NO4.C25H20F3NO4.C20H16BrF3O4.C11H6BrF3O3.C10H6BrF3O2.C10H12O3.C8H6Br2O3.C7H10BNO2.C3HF3.CH2O3.B.ClH.2Cu.2K.2Li.H2O.O.2H/c1-2-33-25(32)14-20-7-3-4-9-23(20)34-16-18-11-21-13-24(27(28,29)30)35-26(21)22(12-18)19-8-5-6-17(10-19)15-31;26-25(27,28)22-11-19-9-16(14-32-21-7-2-1-5-18(21)12-23(30)31)10-20(24(19)33-22)17-6-3-4-15(8-17)13-29;1-2-26-18(25)10-13-5-3-4-6-16(13)27-11-12-7-14-9-17(20(22,23)24)28-19(14)15(21)8-12;1-17-10(16)6-2-5-4-8(11(13,14)15)18-9(5)7(12)3-6;11-7-2-5(4-15)1-6-3-8(10(12,13)14)16-9(6)7;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-13-8(12)4-2-5(9)7(11)6(10)3-4;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3(4,5)6;2-1-4-3;;;;;;;;;;;;/h3-13H,2,14-16,31H2,1H3;1-11H,12-14,29H2,(H,30,31);3-9H,2,10-11H2,1H3;2-4H,1H3;1-3,15H,4H2;3-6,11H,2,7H2,1H3;2-3,11H,1H3;1-4,10-11H,5,9H2;1H;1,3H;;1H;;;;;;;1H2;;;/q;;;;;;;;;;;;;;4+1;;;2-1/p-2
InChIKey	IXOXAWAUZIWFLV-UHFFFAOYSA-L
XLogP	16.28
TPSA	537.83 Å²
H-Bond Donors	9
H-Bond Acceptors	32
Rotatable Bonds	30
Heavy Atoms	187
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3111.91
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167668082?

The IUPAC name of CID 167668082 (CID 167668082) is not available.

What is the SMILES notation for CID 167668082?

The canonical SMILES for CID 167668082 is C#CC(F)(F)F.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(C(F)(F)F)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(C(F)(F)F)cc2c1.COC(=O)c1cc(Br)c(O)c(Br)c1.COC(=O)c1cc(Br)c2oc(C(F)(F)F)cc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(C(F)(F)F)oc23)c1.NCc1cccc(B(O)O)c1.O=CO[O-].O=[Cu].OCc1cc(Br)c2oc(C(F)(F)F)cc2c1.[B].[Cu].[H-].[H-].[K+].[K+].[Li+].[Li+].[OH-].

What is the InChIKey of CID 167668082?

The InChIKey is IXOXAWAUZIWFLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H24F3NO4.C25H20F3NO4.C20H16BrF3O4.C11H6BrF3O3.C10H6BrF3O2.C10H12O3.C8H6Br2O3.C7H10BNO2.C3HF3.CH2O3.B.ClH.2Cu.2K.2Li.H2O.O.2H/c1-2-33-25(32)14-20-7-3-4-9-23(20)34-16-18-11-21-13-24(27(28,29)30)35-26(21)22(12-18)19-8-5-6-17(10-19)15-31;26-25(27,28)22-11-19-9-16(14-32-21-7-2-1-5-18(21)12-23(30)31)10-20(24(19)33-22)17-6-3-4-15(8-17)13-29;1-2-26-18(25)10-13-5-3-4-6-16(13)27-11-12-7-14-9-17(20(22,23)24)28-19(14)15(21)8-12;1-17-10(16)6-2-5-4-8(11(13,14)15)18-9(5)7(12)3-6;11-7-2-5(4-15)1-6-3-8(10(12,13)14)16-9(6)7;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-13-8(12)4-2-5(9)7(11)6(10)3-4;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3(4,5)6;2-1-4-3;;;;;;;;;;;;/h3-13H,2,14-16,31H2,1H3;1-11H,12-14,29H2,(H,30,31);3-9H,2,10-11H2,1H3;2-4H,1H3;1-3,15H,4H2;3-6,11H,2,7H2,1H3;2-3,11H,1H3;1-4,10-11H,5,9H2;1H;1,3H;;1H;;;;;;;1H2;;;/q;;;;;;;;;;;;;;4*+1;;;2*-1/p-2.

What are the key properties of CID 167668082?

CID 167668082 has a molecular weight of 3111.91 g/mol, XLogP of 16.28, 30 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167668082 is sourced from PubChem (CID 167668082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).