CID 160722604

C77H60BBr7Cl5CsNO17S — CID 160722604

IUPAC—

SMILESCC(=O)Cl.CC(=O)[O-].ClC(Cl)(Cl)Cl.[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CC)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c(C(C)Br)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c(CC)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3ccc(O)cc3)c(CC)oc2c1[2H].[B]=NS.[Cs+]

InChIInChI=1S/C19H13Br3O4.C19H14Br2O4.C17H12Br2O3.C17H14O3.C2H3ClO.C2H4O2.CCl4.BHNS.Cs/c1-9(20)18-16(12-5-3-4-6-15(12)26-18)17(24)11-7-13(21)19(14(22)8-11)25-10(2)23;1-3-15-17(12-6-4-5-7-16(12)25-15)18(23)11-8-13(20)19(14(21)9-11)24-10(2)22;1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11;2*1-2(3)4;2-1(3,4)5;1-2-3;/h3-9H,1-2H3;4-9H,3H2,1-2H3;3-8,21H,2H2,1H3;3-10,18H,2H2,1H3;1H3;1H3,(H,3,4);;3H;/q;;;;;;;;+1/p-1/i3D,4D,5D,6D;4D,5D,6D,7D;2*3D,4D,5D,6D;;;;;

InChIKeyKRRDYZQEIBORLY-FJCCSEKOSA-M

MW2199.79 g/mol

LogP20.90

Rot. Bonds14

About CID 160722604

CID 160722604 (PubChem CID 160722604) has the molecular formula C77H60BBr7Cl5CsNO17S and a molecular weight of 2199.79 g/mol.

Molecular Properties

Compound Name	CID 160722604
PubChem CID	160722604
Molecular Formula	C77H60BBr7Cl5CsNO17S
Molecular Weight	2199.79 g/mol
Exact Mass	2189.65
IUPAC Name	—
SMILES	CC(=O)Cl.CC(=O)[O-].ClC(Cl)(Cl)Cl.[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CC)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c(C(C)Br)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c(CC)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3ccc(O)cc3)c(CC)oc2c1[2H].[B]=NS.[Cs+]
InChI	InChI=1S/C19H13Br3O4.C19H14Br2O4.C17H12Br2O3.C17H14O3.C2H3ClO.C2H4O2.CCl4.BHNS.Cs/c1-9(20)18-16(12-5-3-4-6-15(12)26-18)17(24)11-7-13(21)19(14(22)8-11)25-10(2)23;1-3-15-17(12-6-4-5-7-16(12)25-15)18(23)11-8-13(20)19(14(21)9-11)24-10(2)22;1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11;21-2(3)4;2-1(3,4)5;1-2-3;/h3-9H,1-2H3;4-9H,3H2,1-2H3;3-8,21H,2H2,1H3;3-10,18H,2H2,1H3;1H3;1H3,(H,3,4);;3H;/q;;;;;;;;+1/p-1/i3D,4D,5D,6D;4D,5D,6D,7D;23D,4D,5D,6D;;;;;
InChIKey	KRRDYZQEIBORLY-FJCCSEKOSA-M
XLogP	20.90
TPSA	283.46 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	14
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.79
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160722604?

The IUPAC name of CID 160722604 (CID 160722604) is not available.

What is the SMILES notation for CID 160722604?

The canonical SMILES for CID 160722604 is CC(=O)Cl.CC(=O)[O-].ClC(Cl)(Cl)Cl.[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CC)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c(C(C)Br)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c(CC)oc2c1[2H].[2H]c1c([2H])c([2H])c2c(C(=O)c3ccc(O)cc3)c(CC)oc2c1[2H].[B]=NS.[Cs+].

What is the InChIKey of CID 160722604?

The InChIKey is KRRDYZQEIBORLY-FJCCSEKOSA-M. The full InChI is InChI=1S/C19H13Br3O4.C19H14Br2O4.C17H12Br2O3.C17H14O3.C2H3ClO.C2H4O2.CCl4.BHNS.Cs/c1-9(20)18-16(12-5-3-4-6-15(12)26-18)17(24)11-7-13(21)19(14(22)8-11)25-10(2)23;1-3-15-17(12-6-4-5-7-16(12)25-15)18(23)11-8-13(20)19(14(21)9-11)24-10(2)22;1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11;2*1-2(3)4;2-1(3,4)5;1-2-3;/h3-9H,1-2H3;4-9H,3H2,1-2H3;3-8,21H,2H2,1H3;3-10,18H,2H2,1H3;1H3;1H3,(H,3,4);;3H;/q;;;;;;;;+1/p-1/i3D,4D,5D,6D;4D,5D,6D,7D;2*3D,4D,5D,6D;;;;;.

What are the key properties of CID 160722604?

CID 160722604 has a molecular weight of 2199.79 g/mol, XLogP of 20.90, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160722604 is sourced from PubChem (CID 160722604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).