CID 164759348

C46H30F4O6S2 — CID 164759348

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C46H30F4O6S2/c47-33-15-23-24(16-34(33)48)40(52)29(39(23)51)11-21-13-31-43(57-21)27-20-38-28(19-37(27)55-45(31)7-3-1-4-8-45)44-32(46(56-38)9-5-2-6-10-46)14-22(58-44)12-30-41(53)25-17-35(49)36(50)18-26(25)42(30)54/h11-20H,1-10H2
InChIKeyJRQGYUUPWCZYKA-UHFFFAOYSA-N
MW818.87 g/mol
LogP11.73
Rot. Bonds2

About CID 164759348

CID 164759348 (PubChem CID 164759348) has the molecular formula C46H30F4O6S2 and a molecular weight of 818.87 g/mol.

Molecular Properties

Compound NameCID 164759348
PubChem CID164759348
Molecular FormulaC46H30F4O6S2
Molecular Weight818.87 g/mol
Exact Mass818.14
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C46H30F4O6S2/c47-33-15-23-24(16-34(33)48)40(52)29(39(23)51)11-21-13-31-43(57-21)27-20-38-28(19-37(27)55-45(31)7-3-1-4-8-45)44-32(46(56-38)9-5-2-6-10-46)14-22(58-44)12-30-41(53)25-17-35(49)36(50)18-26(25)42(30)54/h11-20H,1-10H2
InChIKeyJRQGYUUPWCZYKA-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 164759348?
The IUPAC name of CID 164759348 (CID 164759348) is not available.
What is the SMILES notation for CID 164759348?
The canonical SMILES for CID 164759348 is O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164759348?
The InChIKey is JRQGYUUPWCZYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30F4O6S2/c47-33-15-23-24(16-34(33)48)40(52)29(39(23)51)11-21-13-31-43(57-21)27-20-38-28(19-37(27)55-45(31)7-3-1-4-8-45)44-32(46(56-38)9-5-2-6-10-46)14-22(58-44)12-30-41(53)25-17-35(49)36(50)18-26(25)42(30)54/h11-20H,1-10H2.
What are the key properties of CID 164759348?
CID 164759348 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 164759348 is sourced from PubChem (CID 164759348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).