CID 160786972

C78H99B2Br2Cl2F15N7O24S2 — CID 160786972

IUPAC—

SMILESC.COC(=O)C1CCCN1.COC(=O)C1CCCN1C(=O)OC(C)(C)C.COC(=O)c1[nH]ccc1-c1ccc(F)c(C(F)(F)F)c1.COC(=O)c1c(-c2ccc(F)c(C(F)(F)F)c2)ccn1C(=O)OC(C)(C)C.COC(=O)c1c(Br)ccn1C(=O)OC(C)(C)C.COC(CBr)OC.O=C(O)C1CCCN1.O=CC(F)(F)F.O=S(Cl)Cl.OB(O)c1ccc(F)c(C(F)(F)F)c1.[B]=NS

InChIInChI=1S/C18H17F4NO4.C13H9F4NO2.C11H14BrNO4.C11H19NO4.C7H5BF4O2.C6H11NO2.C5H9NO2.C4H9BrO2.C2HF3O.CH4.BHNS.Cl2OS/c1-17(2,3)27-16(25)23-8-7-11(14(23)15(24)26-4)10-5-6-13(19)12(9-10)18(20,21)22;1-20-12(19)11-8(4-5-18-11)7-2-3-10(14)9(6-7)13(15,16)17;1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-9-6(8)5-3-2-4-7-5;7-5(8)4-2-1-3-6-4;1-6-4(3-5)7-2;3-2(4,5)1-6;;1-2-3;1-4(2)3/h5-9H,1-4H3;2-6,18H,1H3;5-6H,1-4H3;8H,5-7H2,1-4H3;1-3,13-14H;5,7H,2-4H2,1H3;4,6H,1-3H2,(H,7,8);4H,3H2,1-2H3;1H;1H4;3H;

InChIKeySBGYSSSUJHWBGB-UHFFFAOYSA-N

MW2120.12 g/mol

LogP16.76

Rot. Bonds12

About CID 160786972

CID 160786972 (PubChem CID 160786972) has the molecular formula C78H99B2Br2Cl2F15N7O24S2 and a molecular weight of 2120.12 g/mol.

Molecular Properties

Compound Name	CID 160786972
PubChem CID	160786972
Molecular Formula	C78H99B2Br2Cl2F15N7O24S2
Molecular Weight	2120.12 g/mol
Exact Mass	2116.39
IUPAC Name	—
SMILES	C.COC(=O)C1CCCN1.COC(=O)C1CCCN1C(=O)OC(C)(C)C.COC(=O)c1[nH]ccc1-c1ccc(F)c(C(F)(F)F)c1.COC(=O)c1c(-c2ccc(F)c(C(F)(F)F)c2)ccn1C(=O)OC(C)(C)C.COC(=O)c1c(Br)ccn1C(=O)OC(C)(C)C.COC(CBr)OC.O=C(O)C1CCCN1.O=CC(F)(F)F.O=S(Cl)Cl.OB(O)c1ccc(F)c(C(F)(F)F)c1.[B]=NS
InChI	InChI=1S/C18H17F4NO4.C13H9F4NO2.C11H14BrNO4.C11H19NO4.C7H5BF4O2.C6H11NO2.C5H9NO2.C4H9BrO2.C2HF3O.CH4.BHNS.Cl2OS/c1-17(2,3)27-16(25)23-8-7-11(14(23)15(24)26-4)10-5-6-13(19)12(9-10)18(20,21)22;1-20-12(19)11-8(4-5-18-11)7-2-3-10(14)9(6-7)13(15,16)17;1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-9-6(8)5-3-2-4-7-5;7-5(8)4-2-1-3-6-4;1-6-4(3-5)7-2;3-2(4,5)1-6;;1-2-3;1-4(2)3/h5-9H,1-4H3;2-6,18H,1H3;5-6H,1-4H3;8H,5-7H2,1-4H3;1-3,13-14H;5,7H,2-4H2,1H3;4,6H,1-3H2,(H,7,8);4H,3H2,1-2H3;1H;1H4;3H;
InChIKey	SBGYSSSUJHWBGB-UHFFFAOYSA-N
XLogP	16.76
TPSA	406.07 Å²
H-Bond Donors	7
H-Bond Acceptors	29
Rotatable Bonds	12
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.12
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160786972?

The IUPAC name of CID 160786972 (CID 160786972) is not available.

What is the SMILES notation for CID 160786972?

The canonical SMILES for CID 160786972 is C.COC(=O)C1CCCN1.COC(=O)C1CCCN1C(=O)OC(C)(C)C.COC(=O)c1[nH]ccc1-c1ccc(F)c(C(F)(F)F)c1.COC(=O)c1c(-c2ccc(F)c(C(F)(F)F)c2)ccn1C(=O)OC(C)(C)C.COC(=O)c1c(Br)ccn1C(=O)OC(C)(C)C.COC(CBr)OC.O=C(O)C1CCCN1.O=CC(F)(F)F.O=S(Cl)Cl.OB(O)c1ccc(F)c(C(F)(F)F)c1.[B]=NS.

What is the InChIKey of CID 160786972?

The InChIKey is SBGYSSSUJHWBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO4.C13H9F4NO2.C11H14BrNO4.C11H19NO4.C7H5BF4O2.C6H11NO2.C5H9NO2.C4H9BrO2.C2HF3O.CH4.BHNS.Cl2OS/c1-17(2,3)27-16(25)23-8-7-11(14(23)15(24)26-4)10-5-6-13(19)12(9-10)18(20,21)22;1-20-12(19)11-8(4-5-18-11)7-2-3-10(14)9(6-7)13(15,16)17;1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-9-6(8)5-3-2-4-7-5;7-5(8)4-2-1-3-6-4;1-6-4(3-5)7-2;3-2(4,5)1-6;;1-2-3;1-4(2)3/h5-9H,1-4H3;2-6,18H,1H3;5-6H,1-4H3;8H,5-7H2,1-4H3;1-3,13-14H;5,7H,2-4H2,1H3;4,6H,1-3H2,(H,7,8);4H,3H2,1-2H3;1H;1H4;3H;.

What are the key properties of CID 160786972?

CID 160786972 has a molecular weight of 2120.12 g/mol, XLogP of 16.76, 12 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160786972 is sourced from PubChem (CID 160786972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).