CID 158348860

C89H96B2N8O13S4 — CID 158348860

IUPAC—
SMILESCOC(=O)c1cc2c(SC)c[nH]c2cc1C.COC(=O)c1cc2c(SC)c[nH]c2cc1C.COC(=O)c1ccc(N)cc1C.COC(=O)c1ccc2[nH]cc(SC)c2c1C.COC(=O)c1ccc2[nH]cc(SC)c2c1C.Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)ccc2[nH]ccc12.Cc1c(C(=O)O)ccc2[nH]ccc12.[B].[B]
InChIInChI=1S/C22H24N2O.4C12H13NO2S.C10H9NO2.C9H11NO2.2B/c1-16-19-9-12-23-21(19)8-7-20(16)22(25)24-13-10-18(11-14-24)15-17-5-3-2-4-6-17;2*1-7-4-10-9(11(16-3)6-13-10)5-8(7)12(14)15-2;2*1-7-8(12(14)15-2)4-5-9-11(7)10(16-3)6-13-9;1-6-7-4-5-11-9(7)3-2-8(6)10(12)13;1-6-5-7(10)3-4-8(6)9(11)12-2;;/h2-9,12,18,23H,10-11,13-15H2,1H3;4*4-6,13H,1-3H3;2-5,11H,1H3,(H,12,13);3-5H,10H2,1-2H3;;
InChIKeyDJCSIKHAGJBVBW-UHFFFAOYSA-N
MW1635.68 g/mol
LogP19.29
Rot. Bonds13

About CID 158348860

CID 158348860 (PubChem CID 158348860) has the molecular formula C89H96B2N8O13S4 and a molecular weight of 1635.68 g/mol.

Molecular Properties

Compound NameCID 158348860
PubChem CID158348860
Molecular FormulaC89H96B2N8O13S4
Molecular Weight1635.68 g/mol
Exact Mass1634.62
IUPAC Name—
SMILESCOC(=O)c1cc2c(SC)c[nH]c2cc1C.COC(=O)c1cc2c(SC)c[nH]c2cc1C.COC(=O)c1ccc(N)cc1C.COC(=O)c1ccc2[nH]cc(SC)c2c1C.COC(=O)c1ccc2[nH]cc(SC)c2c1C.Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)ccc2[nH]ccc12.Cc1c(C(=O)O)ccc2[nH]ccc12.[B].[B]
InChIInChI=1S/C22H24N2O.4C12H13NO2S.C10H9NO2.C9H11NO2.2B/c1-16-19-9-12-23-21(19)8-7-20(16)22(25)24-13-10-18(11-14-24)15-17-5-3-2-4-6-17;2*1-7-4-10-9(11(16-3)6-13-10)5-8(7)12(14)15-2;2*1-7-8(12(14)15-2)4-5-9-11(7)10(16-3)6-13-9;1-6-7-4-5-11-9(7)3-2-8(6)10(12)13;1-6-5-7(10)3-4-8(6)9(11)12-2;;/h2-9,12,18,23H,10-11,13-15H2,1H3;4*4-6,13H,1-3H3;2-5,11H,1H3,(H,12,13);3-5H,10H2,1-2H3;;
InChIKeyDJCSIKHAGJBVBW-UHFFFAOYSA-N
XLogP19.29
TPSA309.87 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.68
LogP ≤ 519.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158348860?
The IUPAC name of CID 158348860 (CID 158348860) is not available.
What is the SMILES notation for CID 158348860?
The canonical SMILES for CID 158348860 is COC(=O)c1cc2c(SC)c[nH]c2cc1C.COC(=O)c1cc2c(SC)c[nH]c2cc1C.COC(=O)c1ccc(N)cc1C.COC(=O)c1ccc2[nH]cc(SC)c2c1C.COC(=O)c1ccc2[nH]cc(SC)c2c1C.Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)ccc2[nH]ccc12.Cc1c(C(=O)O)ccc2[nH]ccc12.[B].[B].
What is the InChIKey of CID 158348860?
The InChIKey is DJCSIKHAGJBVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O.4C12H13NO2S.C10H9NO2.C9H11NO2.2B/c1-16-19-9-12-23-21(19)8-7-20(16)22(25)24-13-10-18(11-14-24)15-17-5-3-2-4-6-17;2*1-7-4-10-9(11(16-3)6-13-10)5-8(7)12(14)15-2;2*1-7-8(12(14)15-2)4-5-9-11(7)10(16-3)6-13-9;1-6-7-4-5-11-9(7)3-2-8(6)10(12)13;1-6-5-7(10)3-4-8(6)9(11)12-2;;/h2-9,12,18,23H,10-11,13-15H2,1H3;4*4-6,13H,1-3H3;2-5,11H,1H3,(H,12,13);3-5H,10H2,1-2H3;;.
What are the key properties of CID 158348860?
CID 158348860 has a molecular weight of 1635.68 g/mol, XLogP of 19.29, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158348860 is sourced from PubChem (CID 158348860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).