CID 164758862

C52H32F4N2O6S2 — CID 164758862

IUPAC—
SMILESO=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C52H32F4N2O6S2/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62/h11-22H,1-10H2
InChIKeyLGXPZJHMNUVDGS-UHFFFAOYSA-N
MW920.96 g/mol
LogP12.83
Rot. Bonds2

About CID 164758862

CID 164758862 (PubChem CID 164758862) has the molecular formula C52H32F4N2O6S2 and a molecular weight of 920.96 g/mol.

Molecular Properties

Compound NameCID 164758862
PubChem CID164758862
Molecular FormulaC52H32F4N2O6S2
Molecular Weight920.96 g/mol
Exact Mass920.16
IUPAC Name—
SMILESO=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C52H32F4N2O6S2/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62/h11-22H,1-10H2
InChIKeyLGXPZJHMNUVDGS-UHFFFAOYSA-N
XLogP12.83
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.96
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 164758862?
The IUPAC name of CID 164758862 (CID 164758862) is not available.
What is the SMILES notation for CID 164758862?
The canonical SMILES for CID 164758862 is O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164758862?
The InChIKey is LGXPZJHMNUVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F4N2O6S2/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62/h11-22H,1-10H2.
What are the key properties of CID 164758862?
CID 164758862 has a molecular weight of 920.96 g/mol, XLogP of 12.83, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758862 is sourced from PubChem (CID 164758862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).