CID 158036900

C54H45BCl2IN6O10S2 — CID 158036900

IUPAC—
SMILESCOc1cc(-c2ncnc3cc(S(=O)(=O)Cc4ccon4)ccc23)c(C)cc1-c1ccc(Cl)c(C)c1.COc1cc(-c2ncnc3cc(S(=O)(=O)Cc4ccon4)ccc23)c(C)cc1I.Cc1cc(O[B]O)ccc1Cl
InChIInChI=1S/C27H22ClN3O4S.C20H16IN3O4S.C7H7BClO2/c1-16-11-23(18-4-7-24(28)17(2)10-18)26(34-3)13-22(16)27-21-6-5-20(12-25(21)29-15-30-27)36(32,33)14-19-8-9-35-31-19;1-12-7-17(21)19(27-2)9-16(12)20-15-4-3-14(8-18(15)22-11-23-20)29(25,26)10-13-5-6-28-24-13;1-5-4-6(11-8-10)2-3-7(5)9/h4-13,15H,14H2,1-3H3;3-9,11H,10H2,1-2H3;2-4,10H,1H3
InChIKeyRXYOKKPKLOLQPN-UHFFFAOYSA-N
MW1210.74 g/mol
LogP11.94
Rot. Bonds13

About CID 158036900

CID 158036900 (PubChem CID 158036900) has the molecular formula C54H45BCl2IN6O10S2 and a molecular weight of 1210.74 g/mol.

Molecular Properties

Compound NameCID 158036900
PubChem CID158036900
Molecular FormulaC54H45BCl2IN6O10S2
Molecular Weight1210.74 g/mol
Exact Mass1209.12
IUPAC Name—
SMILESCOc1cc(-c2ncnc3cc(S(=O)(=O)Cc4ccon4)ccc23)c(C)cc1-c1ccc(Cl)c(C)c1.COc1cc(-c2ncnc3cc(S(=O)(=O)Cc4ccon4)ccc23)c(C)cc1I.Cc1cc(O[B]O)ccc1Cl
InChIInChI=1S/C27H22ClN3O4S.C20H16IN3O4S.C7H7BClO2/c1-16-11-23(18-4-7-24(28)17(2)10-18)26(34-3)13-22(16)27-21-6-5-20(12-25(21)29-15-30-27)36(32,33)14-19-8-9-35-31-19;1-12-7-17(21)19(27-2)9-16(12)20-15-4-3-14(8-18(15)22-11-23-20)29(25,26)10-13-5-6-28-24-13;1-5-4-6(11-8-10)2-3-7(5)9/h4-13,15H,14H2,1-3H3;3-9,11H,10H2,1-2H3;2-4,10H,1H3
InChIKeyRXYOKKPKLOLQPN-UHFFFAOYSA-N
XLogP11.94
TPSA219.82 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.74
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158036900?
The IUPAC name of CID 158036900 (CID 158036900) is not available.
What is the SMILES notation for CID 158036900?
The canonical SMILES for CID 158036900 is COc1cc(-c2ncnc3cc(S(=O)(=O)Cc4ccon4)ccc23)c(C)cc1-c1ccc(Cl)c(C)c1.COc1cc(-c2ncnc3cc(S(=O)(=O)Cc4ccon4)ccc23)c(C)cc1I.Cc1cc(O[B]O)ccc1Cl.
What is the InChIKey of CID 158036900?
The InChIKey is RXYOKKPKLOLQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4S.C20H16IN3O4S.C7H7BClO2/c1-16-11-23(18-4-7-24(28)17(2)10-18)26(34-3)13-22(16)27-21-6-5-20(12-25(21)29-15-30-27)36(32,33)14-19-8-9-35-31-19;1-12-7-17(21)19(27-2)9-16(12)20-15-4-3-14(8-18(15)22-11-23-20)29(25,26)10-13-5-6-28-24-13;1-5-4-6(11-8-10)2-3-7(5)9/h4-13,15H,14H2,1-3H3;3-9,11H,10H2,1-2H3;2-4,10H,1H3.
What are the key properties of CID 158036900?
CID 158036900 has a molecular weight of 1210.74 g/mol, XLogP of 11.94, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158036900 is sourced from PubChem (CID 158036900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).