CID 158545781

C95H117B2Br2Cl2F19LiN8O29S2 — CID 158545781

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(-c2ccc(F)c(C(F)(F)F)c2)ccn1CC(OC)OC.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.[Li+].[OH-]
InChIInChI=1S/C18H17F4NO4.C17H17F4NO4.C13H9F4NO2.C11H14BrNO4.C11H19NO4.C7H5BF4O2.C6H11NO2.C5H9NO2.C4H9BrO2.C2HF3O.CH4.BHNS.Cl2OS.Li.H2O/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;1-24-14(25-2)9-22-7-6-11(15(22)16(23)26-3)10-4-5-13(18)12(8-10)17(19,20)21;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;4-8,14H,9H2,1-3H3;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;;;1H2/q;;;;;;;;;;;;;+1;/p-1
InChIKeyQUTHHVZEKAOOPS-UHFFFAOYSA-M
MW2519.38 g/mol
LogP17.30
Rot. Bonds18

About CID 158545781

CID 158545781 (PubChem CID 158545781) has the molecular formula C95H117B2Br2Cl2F19LiN8O29S2 and a molecular weight of 2519.38 g/mol.

Molecular Properties

Compound NameCID 158545781
PubChem CID158545781
Molecular FormulaC95H117B2Br2Cl2F19LiN8O29S2
Molecular Weight2519.38 g/mol
Exact Mass2515.52
IUPAC Name—
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(-c2ccc(F)c(C(F)(F)F)c2)ccn1CC(OC)OC.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.[Li+].[OH-]
InChIInChI=1S/C18H17F4NO4.C17H17F4NO4.C13H9F4NO2.C11H14BrNO4.C11H19NO4.C7H5BF4O2.C6H11NO2.C5H9NO2.C4H9BrO2.C2HF3O.CH4.BHNS.Cl2OS.Li.H2O/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;1-24-14(25-2)9-22-7-6-11(15(22)16(23)26-3)10-4-5-13(18)12(8-10)17(19,20)21;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;4-8,14H,9H2,1-3H3;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;;;1H2/q;;;;;;;;;;;;;+1;/p-1
InChIKeyQUTHHVZEKAOOPS-UHFFFAOYSA-M
XLogP17.30
TPSA485.76 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002519.38
LogP ≤ 517.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158545781?
The IUPAC name of CID 158545781 (CID 158545781) is not available.
What is the SMILES notation for CID 158545781?
The canonical SMILES for CID 158545781 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(-c2ccc(F)c(C(F)(F)F)c2)ccn1CC(OC)OC.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.[Li+].[OH-].
What is the InChIKey of CID 158545781?
The InChIKey is QUTHHVZEKAOOPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F4NO4.C17H17F4NO4.C13H9F4NO2.C11H14BrNO4.C11H19NO4.C7H5BF4O2.C6H11NO2.C5H9NO2.C4H9BrO2.C2HF3O.CH4.BHNS.Cl2OS.Li.H2O/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;1-24-14(25-2)9-22-7-6-11(15(22)16(23)26-3)10-4-5-13(18)12(8-10)17(19,20)21;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;4-8,14H,9H2,1-3H3;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;;;1H2/q;;;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 158545781?
CID 158545781 has a molecular weight of 2519.38 g/mol, XLogP of 17.30, 18 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158545781 is sourced from PubChem (CID 158545781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).