CID 164758924

C50H34F4O6S2 — CID 164758924

IUPAC—
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC41CCCCC1
InChIInChI=1S/C50H34F4O6S2/c51-25-15-29-31(43(55)45(57)41(29)37(53)17-25)19-27-21-39-47(61-27)33-11-24-14-36-34(12-23(24)13-35(33)49(59-39)7-3-1-4-8-49)48-40(60-50(36)9-5-2-6-10-50)22-28(62-48)20-32-30-16-26(52)18-38(54)42(30)46(58)44(32)56/h11-24H,1-10H2/b31-19-,32-20-
InChIKeyUXNWNQOWFBFILA-CDSIFPFTSA-N
MW870.94 g/mol
LogP11.75
Rot. Bonds2

About CID 164758924

CID 164758924 (PubChem CID 164758924) has the molecular formula C50H34F4O6S2 and a molecular weight of 870.94 g/mol.

Molecular Properties

Compound NameCID 164758924
PubChem CID164758924
Molecular FormulaC50H34F4O6S2
Molecular Weight870.94 g/mol
Exact Mass870.17
IUPAC Name—
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC41CCCCC1
InChIInChI=1S/C50H34F4O6S2/c51-25-15-29-31(43(55)45(57)41(29)37(53)17-25)19-27-21-39-47(61-27)33-11-24-14-36-34(12-23(24)13-35(33)49(59-39)7-3-1-4-8-49)48-40(60-50(36)9-5-2-6-10-50)22-28(62-48)20-32-30-16-26(52)18-38(54)42(30)46(58)44(32)56/h11-24H,1-10H2/b31-19-,32-20-
InChIKeyUXNWNQOWFBFILA-CDSIFPFTSA-N
XLogP11.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.94
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164758924?
The IUPAC name of CID 164758924 (CID 164758924) is not available.
What is the SMILES notation for CID 164758924?
The canonical SMILES for CID 164758924 is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC41CCCCC1.
What is the InChIKey of CID 164758924?
The InChIKey is UXNWNQOWFBFILA-CDSIFPFTSA-N. The full InChI is InChI=1S/C50H34F4O6S2/c51-25-15-29-31(43(55)45(57)41(29)37(53)17-25)19-27-21-39-47(61-27)33-11-24-14-36-34(12-23(24)13-35(33)49(59-39)7-3-1-4-8-49)48-40(60-50(36)9-5-2-6-10-50)22-28(62-48)20-32-30-16-26(52)18-38(54)42(30)46(58)44(32)56/h11-24H,1-10H2/b31-19-,32-20-.
What are the key properties of CID 164758924?
CID 164758924 has a molecular weight of 870.94 g/mol, XLogP of 11.75, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758924 is sourced from PubChem (CID 164758924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).