CID 159178114

C120H144BBr6ClN10O18SiZn — CID 159178114

IUPAC—
SMILESBrCCBr.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc(CBr)cc1.COc1cccc(CN(C(=O)OC(C)(C)C)c2cncc(Br)c2)c1.COc1cccc(CNc2cncc(Br)c2)c1.COc1cccc(CNc2cncc(Cc3cccc(OC)c3)c2)c1.COc1cccc(Cc2cncc(N(Cc3cccc(OC)c3)C(=O)OC(C)(C)C)c2)c1.C[Si](C)(C)Cl.Oc1cccc(CNc2cncc(Cc3cccc(O)c3)c2)c1.[B]Br.[Zn]
InChIInChI=1S/C26H30N2O4.C21H22N2O2.C19H18N2O2.C18H21BrN2O3.C13H13BrN2O.C10H18O5.C8H9BrO.C3H9ClSi.C2H4Br2.BBr.Zn/c1-26(2,3)32-25(29)28(18-20-9-7-11-24(15-20)31-5)22-13-21(16-27-17-22)12-19-8-6-10-23(14-19)30-4;1-24-20-7-3-5-16(11-20)9-18-10-19(15-22-13-18)23-14-17-6-4-8-21(12-17)25-2;22-18-5-1-3-14(9-18)7-16-8-17(13-20-11-16)21-12-15-4-2-6-19(23)10-15;1-18(2,3)24-17(22)21(15-9-14(19)10-20-11-15)12-13-6-5-7-16(8-13)23-4;1-17-13-4-2-3-10(5-13)7-16-12-6-11(14)8-15-9-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-8-4-2-7(6-9)3-5-8;1-5(2,3)4;3-1-2-4;1-2;/h6-11,13-17H,12,18H2,1-5H3;3-8,10-13,15,23H,9,14H2,1-2H3;1-6,8-11,13,21-23H,7,12H2;5-11H,12H2,1-4H3;2-6,8-9,16H,7H2,1H3;1-6H3;2-5H,6H2,1H3;1-3H3;1-2H2;;
InChIKeyIGYLZNCBIJKIKR-UHFFFAOYSA-N
MW2633.69 g/mol
LogP31.65
Rot. Bonds30

About CID 159178114

CID 159178114 (PubChem CID 159178114) has the molecular formula C120H144BBr6ClN10O18SiZn and a molecular weight of 2633.69 g/mol.

Molecular Properties

Compound NameCID 159178114
PubChem CID159178114
Molecular FormulaC120H144BBr6ClN10O18SiZn
Molecular Weight2633.69 g/mol
Exact Mass2624.46
IUPAC Name—
SMILESBrCCBr.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc(CBr)cc1.COc1cccc(CN(C(=O)OC(C)(C)C)c2cncc(Br)c2)c1.COc1cccc(CNc2cncc(Br)c2)c1.COc1cccc(CNc2cncc(Cc3cccc(OC)c3)c2)c1.COc1cccc(Cc2cncc(N(Cc3cccc(OC)c3)C(=O)OC(C)(C)C)c2)c1.C[Si](C)(C)Cl.Oc1cccc(CNc2cncc(Cc3cccc(O)c3)c2)c1.[B]Br.[Zn]
InChIInChI=1S/C26H30N2O4.C21H22N2O2.C19H18N2O2.C18H21BrN2O3.C13H13BrN2O.C10H18O5.C8H9BrO.C3H9ClSi.C2H4Br2.BBr.Zn/c1-26(2,3)32-25(29)28(18-20-9-7-11-24(15-20)31-5)22-13-21(16-27-17-22)12-19-8-6-10-23(14-19)30-4;1-24-20-7-3-5-16(11-20)9-18-10-19(15-22-13-18)23-14-17-6-4-8-21(12-17)25-2;22-18-5-1-3-14(9-18)7-16-8-17(13-20-11-16)21-12-15-4-2-6-19(23)10-15;1-18(2,3)24-17(22)21(15-9-14(19)10-20-11-15)12-13-6-5-7-16(8-13)23-4;1-17-13-4-2-3-10(5-13)7-16-12-6-11(14)8-15-9-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-8-4-2-7(6-9)3-5-8;1-5(2,3)4;3-1-2-4;1-2;/h6-11,13-17H,12,18H2,1-5H3;3-8,10-13,15,23H,9,14H2,1-2H3;1-6,8-11,13,21-23H,7,12H2;5-11H,12H2,1-4H3;2-6,8-9,16H,7H2,1H3;1-6H3;2-5H,6H2,1H3;1-3H3;1-2H2;;
InChIKeyIGYLZNCBIJKIKR-UHFFFAOYSA-N
XLogP31.65
TPSA326.52 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002633.69
LogP ≤ 531.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159178114?
The IUPAC name of CID 159178114 (CID 159178114) is not available.
What is the SMILES notation for CID 159178114?
The canonical SMILES for CID 159178114 is BrCCBr.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc(CBr)cc1.COc1cccc(CN(C(=O)OC(C)(C)C)c2cncc(Br)c2)c1.COc1cccc(CNc2cncc(Br)c2)c1.COc1cccc(CNc2cncc(Cc3cccc(OC)c3)c2)c1.COc1cccc(Cc2cncc(N(Cc3cccc(OC)c3)C(=O)OC(C)(C)C)c2)c1.C[Si](C)(C)Cl.Oc1cccc(CNc2cncc(Cc3cccc(O)c3)c2)c1.[B]Br.[Zn].
What is the InChIKey of CID 159178114?
The InChIKey is IGYLZNCBIJKIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4.C21H22N2O2.C19H18N2O2.C18H21BrN2O3.C13H13BrN2O.C10H18O5.C8H9BrO.C3H9ClSi.C2H4Br2.BBr.Zn/c1-26(2,3)32-25(29)28(18-20-9-7-11-24(15-20)31-5)22-13-21(16-27-17-22)12-19-8-6-10-23(14-19)30-4;1-24-20-7-3-5-16(11-20)9-18-10-19(15-22-13-18)23-14-17-6-4-8-21(12-17)25-2;22-18-5-1-3-14(9-18)7-16-8-17(13-20-11-16)21-12-15-4-2-6-19(23)10-15;1-18(2,3)24-17(22)21(15-9-14(19)10-20-11-15)12-13-6-5-7-16(8-13)23-4;1-17-13-4-2-3-10(5-13)7-16-12-6-11(14)8-15-9-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-8-4-2-7(6-9)3-5-8;1-5(2,3)4;3-1-2-4;1-2;/h6-11,13-17H,12,18H2,1-5H3;3-8,10-13,15,23H,9,14H2,1-2H3;1-6,8-11,13,21-23H,7,12H2;5-11H,12H2,1-4H3;2-6,8-9,16H,7H2,1H3;1-6H3;2-5H,6H2,1H3;1-3H3;1-2H2;;.
What are the key properties of CID 159178114?
CID 159178114 has a molecular weight of 2633.69 g/mol, XLogP of 31.65, 30 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159178114 is sourced from PubChem (CID 159178114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).