CID 157148994

C116H123BBrCl2F4N8O24 — CID 157148994

IUPAC—
SMILESC.C.CC(C)(C)C(=O)Cl.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCc3ccccc3)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3O)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3OCc3ccccc3)cc2n(C)c1=O.CCOC(=O)c1c(OC(C)=O)c2ncc(Br)cc2n(C)c1=O.Fc1ccc(CCl)c(OCc2ccccc2)c1.[B].[H][2H]
InChIInChI=1S/C31H31FN2O6.C26H23FN2O5.C24H25FN2O6.C14H13BrN2O5.C14H12ClFO.C5H9ClO.2CH4.B.H2/c1-6-38-29(36)25-27(40-30(37)31(2,3)4)26-23(34(5)28(25)35)15-20(17-33-26)14-21-12-13-22(32)16-24(21)39-18-19-10-8-7-9-11-19;1-3-33-26(32)22-24(30)23-20(29(2)25(22)31)12-17(14-28-23)11-18-9-10-19(27)13-21(18)34-15-16-7-5-4-6-8-16;1-6-32-22(30)18-20(33-23(31)24(2,3)4)19-16(27(5)21(18)29)10-13(12-26-19)9-14-7-8-15(25)11-17(14)28;1-4-21-14(20)10-12(22-7(2)18)11-9(17(3)13(10)19)5-8(15)6-16-11;15-9-12-6-7-13(16)8-14(12)17-10-11-4-2-1-3-5-11;1-5(2,3)4(6)7;;;;/h7-13,15-17H,6,14,18H2,1-5H3;4-10,12-14,30H,3,11,15H2,1-2H3;7-8,10-12,28H,6,9H2,1-5H3;5-6H,4H2,1-3H3;1-8H,9-10H2;1-3H3;2*1H4;;1H/i;;;;;;;;;1+1
InChIKeyBJPUQLUVLDMJSO-AOZJVWGDSA-N
MW2251.91 g/mol
LogP21.87
Rot. Bonds27

About CID 157148994

CID 157148994 (PubChem CID 157148994) has the molecular formula C116H123BBrCl2F4N8O24 and a molecular weight of 2251.91 g/mol.

Molecular Properties

Compound NameCID 157148994
PubChem CID157148994
Molecular FormulaC116H123BBrCl2F4N8O24
Molecular Weight2251.91 g/mol
Exact Mass2248.73
IUPAC Name—
SMILESC.C.CC(C)(C)C(=O)Cl.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCc3ccccc3)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3O)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3OCc3ccccc3)cc2n(C)c1=O.CCOC(=O)c1c(OC(C)=O)c2ncc(Br)cc2n(C)c1=O.Fc1ccc(CCl)c(OCc2ccccc2)c1.[B].[H][2H]
InChIInChI=1S/C31H31FN2O6.C26H23FN2O5.C24H25FN2O6.C14H13BrN2O5.C14H12ClFO.C5H9ClO.2CH4.B.H2/c1-6-38-29(36)25-27(40-30(37)31(2,3)4)26-23(34(5)28(25)35)15-20(17-33-26)14-21-12-13-22(32)16-24(21)39-18-19-10-8-7-9-11-19;1-3-33-26(32)22-24(30)23-20(29(2)25(22)31)12-17(14-28-23)11-18-9-10-19(27)13-21(18)34-15-16-7-5-4-6-8-16;1-6-32-22(30)18-20(33-23(31)24(2,3)4)19-16(27(5)21(18)29)10-13(12-26-19)9-14-7-8-15(25)11-17(14)28;1-4-21-14(20)10-12(22-7(2)18)11-9(17(3)13(10)19)5-8(15)6-16-11;15-9-12-6-7-13(16)8-14(12)17-10-11-4-2-1-3-5-11;1-5(2,3)4(6)7;;;;/h7-13,15-17H,6,14,18H2,1-5H3;4-10,12-14,30H,3,11,15H2,1-2H3;7-8,10-12,28H,6,9H2,1-5H3;5-6H,4H2,1-3H3;1-8H,9-10H2;1-3H3;2*1H4;;1H/i;;;;;;;;;1+1
InChIKeyBJPUQLUVLDMJSO-AOZJVWGDSA-N
XLogP21.87
TPSA408.88 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002251.91
LogP ≤ 521.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157148994?
The IUPAC name of CID 157148994 (CID 157148994) is not available.
What is the SMILES notation for CID 157148994?
The canonical SMILES for CID 157148994 is C.C.CC(C)(C)C(=O)Cl.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCc3ccccc3)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3O)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3OCc3ccccc3)cc2n(C)c1=O.CCOC(=O)c1c(OC(C)=O)c2ncc(Br)cc2n(C)c1=O.Fc1ccc(CCl)c(OCc2ccccc2)c1.[B].[H][2H].
What is the InChIKey of CID 157148994?
The InChIKey is BJPUQLUVLDMJSO-AOZJVWGDSA-N. The full InChI is InChI=1S/C31H31FN2O6.C26H23FN2O5.C24H25FN2O6.C14H13BrN2O5.C14H12ClFO.C5H9ClO.2CH4.B.H2/c1-6-38-29(36)25-27(40-30(37)31(2,3)4)26-23(34(5)28(25)35)15-20(17-33-26)14-21-12-13-22(32)16-24(21)39-18-19-10-8-7-9-11-19;1-3-33-26(32)22-24(30)23-20(29(2)25(22)31)12-17(14-28-23)11-18-9-10-19(27)13-21(18)34-15-16-7-5-4-6-8-16;1-6-32-22(30)18-20(33-23(31)24(2,3)4)19-16(27(5)21(18)29)10-13(12-26-19)9-14-7-8-15(25)11-17(14)28;1-4-21-14(20)10-12(22-7(2)18)11-9(17(3)13(10)19)5-8(15)6-16-11;15-9-12-6-7-13(16)8-14(12)17-10-11-4-2-1-3-5-11;1-5(2,3)4(6)7;;;;/h7-13,15-17H,6,14,18H2,1-5H3;4-10,12-14,30H,3,11,15H2,1-2H3;7-8,10-12,28H,6,9H2,1-5H3;5-6H,4H2,1-3H3;1-8H,9-10H2;1-3H3;2*1H4;;1H/i;;;;;;;;;1+1.
What are the key properties of CID 157148994?
CID 157148994 has a molecular weight of 2251.91 g/mol, XLogP of 21.87, 27 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157148994 is sourced from PubChem (CID 157148994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).