CID 158069837

C55H56BBr2N7O14S10 — CID 158069837

IUPAC—
SMILESCOC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.S.S=S.S=S=S.S=S=S=S.[C-]#[N+]c1ccc(-c2c[nH]c(C(=O)OC)c2)cc1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C18H18N2O4.C13H10N2O2.C11H14BrNO4.C7H6BNO2.C6H6BrNO2.S4.S3.S2.H2S/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-5)12-6-8-14(19-4)9-7-12;1-14-11-5-3-9(4-6-11)10-7-12(15-8-10)13(16)17-2;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9-7-4-2-6(3-5-7)8(10)11;1-10-6(9)5-2-4(7)3-8-5;1-3-4-2;1-3-2;1-2;/h6-11H,1-3,5H3;3-8,15H,2H3;5-6H,1-4H3;2-5,10-11H;2-3,8H,1H3;;;;1H2
InChIKeyFLRPWRJHIPVQAE-UHFFFAOYSA-N
MW1530.38 g/mol
LogP11.69
Rot. Bonds7

About CID 158069837

CID 158069837 (PubChem CID 158069837) has the molecular formula C55H56BBr2N7O14S10 and a molecular weight of 1530.38 g/mol.

Molecular Properties

Compound NameCID 158069837
PubChem CID158069837
Molecular FormulaC55H56BBr2N7O14S10
Molecular Weight1530.38 g/mol
Exact Mass1526.96
IUPAC Name—
SMILESCOC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.S.S=S.S=S=S.S=S=S=S.[C-]#[N+]c1ccc(-c2c[nH]c(C(=O)OC)c2)cc1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C18H18N2O4.C13H10N2O2.C11H14BrNO4.C7H6BNO2.C6H6BrNO2.S4.S3.S2.H2S/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-5)12-6-8-14(19-4)9-7-12;1-14-11-5-3-9(4-6-11)10-7-12(15-8-10)13(16)17-2;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9-7-4-2-6(3-5-7)8(10)11;1-10-6(9)5-2-4(7)3-8-5;1-3-4-2;1-3-2;1-2;/h6-11H,1-3,5H3;3-8,15H,2H3;5-6H,1-4H3;2-5,10-11H;2-3,8H,1H3;;;;1H2
InChIKeyFLRPWRJHIPVQAE-UHFFFAOYSA-N
XLogP11.69
TPSA252.78 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.38
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158069837?
The IUPAC name of CID 158069837 (CID 158069837) is not available.
What is the SMILES notation for CID 158069837?
The canonical SMILES for CID 158069837 is COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.S.S=S.S=S=S.S=S=S=S.[C-]#[N+]c1ccc(-c2c[nH]c(C(=O)OC)c2)cc1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.
What is the InChIKey of CID 158069837?
The InChIKey is FLRPWRJHIPVQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4.C13H10N2O2.C11H14BrNO4.C7H6BNO2.C6H6BrNO2.S4.S3.S2.H2S/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-5)12-6-8-14(19-4)9-7-12;1-14-11-5-3-9(4-6-11)10-7-12(15-8-10)13(16)17-2;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9-7-4-2-6(3-5-7)8(10)11;1-10-6(9)5-2-4(7)3-8-5;1-3-4-2;1-3-2;1-2;/h6-11H,1-3,5H3;3-8,15H,2H3;5-6H,1-4H3;2-5,10-11H;2-3,8H,1H3;;;;1H2.
What are the key properties of CID 158069837?
CID 158069837 has a molecular weight of 1530.38 g/mol, XLogP of 11.69, 7 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158069837 is sourced from PubChem (CID 158069837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).