CID 164758962

C44H28F4N2O6S2 — CID 164758962

IUPAC—
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)nc1C1(CCCCC1)O3
InChIInChI=1S/C44H28F4N2O6S2/c45-19-11-21-23(35(51)37(53)33(21)27(47)13-19)17-31-49-41-39(57-31)25-16-30-26(15-29(25)55-43(41)7-3-1-4-8-43)40-42(44(56-30)9-5-2-6-10-44)50-32(58-40)18-24-22-12-20(46)14-28(48)34(22)38(54)36(24)52/h11-18H,1-10H2/b23-17-,24-18-
InChIKeyNZURTKCUYINBJA-BOYKQRMESA-N
MW820.84 g/mol
LogP10.21
Rot. Bonds2

About CID 164758962

CID 164758962 (PubChem CID 164758962) has the molecular formula C44H28F4N2O6S2 and a molecular weight of 820.84 g/mol.

Molecular Properties

Compound NameCID 164758962
PubChem CID164758962
Molecular FormulaC44H28F4N2O6S2
Molecular Weight820.84 g/mol
Exact Mass820.13
IUPAC Name—
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)nc1C1(CCCCC1)O3
InChIInChI=1S/C44H28F4N2O6S2/c45-19-11-21-23(35(51)37(53)33(21)27(47)13-19)17-31-49-41-39(57-31)25-16-30-26(15-29(25)55-43(41)7-3-1-4-8-43)40-42(44(56-30)9-5-2-6-10-44)50-32(58-40)18-24-22-12-20(46)14-28(48)34(22)38(54)36(24)52/h11-18H,1-10H2/b23-17-,24-18-
InChIKeyNZURTKCUYINBJA-BOYKQRMESA-N
XLogP10.21
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 164758962?
The IUPAC name of CID 164758962 (CID 164758962) is not available.
What is the SMILES notation for CID 164758962?
The canonical SMILES for CID 164758962 is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)nc1C1(CCCCC1)O3.
What is the InChIKey of CID 164758962?
The InChIKey is NZURTKCUYINBJA-BOYKQRMESA-N. The full InChI is InChI=1S/C44H28F4N2O6S2/c45-19-11-21-23(35(51)37(53)33(21)27(47)13-19)17-31-49-41-39(57-31)25-16-30-26(15-29(25)55-43(41)7-3-1-4-8-43)40-42(44(56-30)9-5-2-6-10-44)50-32(58-40)18-24-22-12-20(46)14-28(48)34(22)38(54)36(24)52/h11-18H,1-10H2/b23-17-,24-18-.
What are the key properties of CID 164758962?
CID 164758962 has a molecular weight of 820.84 g/mol, XLogP of 10.21, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758962 is sourced from PubChem (CID 164758962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).