CID 164758905

C46H30F4O6S2 — CID 164758905

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C46H30F4O6S2/c47-33-17-23-24(18-34(33)48)40(52)29(39(23)51)11-21-13-37-43(57-21)27-16-32-28(15-31(27)45(55-37)7-3-1-4-8-45)44-38(56-46(32)9-5-2-6-10-46)14-22(58-44)12-30-41(53)25-19-35(49)36(50)20-26(25)42(30)54/h11-20H,1-10H2
InChIKeyJLLBJSILASXZSZ-UHFFFAOYSA-N
MW818.87 g/mol
LogP11.73
Rot. Bonds2

About CID 164758905

CID 164758905 (PubChem CID 164758905) has the molecular formula C46H30F4O6S2 and a molecular weight of 818.87 g/mol.

Molecular Properties

Compound NameCID 164758905
PubChem CID164758905
Molecular FormulaC46H30F4O6S2
Molecular Weight818.87 g/mol
Exact Mass818.14
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C46H30F4O6S2/c47-33-17-23-24(18-34(33)48)40(52)29(39(23)51)11-21-13-37-43(57-21)27-16-32-28(15-31(27)45(55-37)7-3-1-4-8-45)44-38(56-46(32)9-5-2-6-10-46)14-22(58-44)12-30-41(53)25-19-35(49)36(50)20-26(25)42(30)54/h11-20H,1-10H2
InChIKeyJLLBJSILASXZSZ-UHFFFAOYSA-N
XLogP11.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164758905?
The IUPAC name of CID 164758905 (CID 164758905) is not available.
What is the SMILES notation for CID 164758905?
The canonical SMILES for CID 164758905 is O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164758905?
The InChIKey is JLLBJSILASXZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30F4O6S2/c47-33-17-23-24(18-34(33)48)40(52)29(39(23)51)11-21-13-37-43(57-21)27-16-32-28(15-31(27)45(55-37)7-3-1-4-8-45)44-38(56-46(32)9-5-2-6-10-46)14-22(58-44)12-30-41(53)25-19-35(49)36(50)20-26(25)42(30)54/h11-20H,1-10H2.
What are the key properties of CID 164758905?
CID 164758905 has a molecular weight of 818.87 g/mol, XLogP of 11.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758905 is sourced from PubChem (CID 164758905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).