CID 164759302

C50H34F4O6S2 — CID 164759302

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C50H34F4O6S2/c51-37-19-27-28(20-38(37)52)44(56)33(43(27)55)15-25-17-41-47(61-25)31-11-24-14-36-32(12-23(24)13-35(31)49(59-41)7-3-1-4-8-49)48-42(60-50(36)9-5-2-6-10-50)18-26(62-48)16-34-45(57)29-21-39(53)40(54)22-30(29)46(34)58/h11-24H,1-10H2
InChIKeyJKKSEMGQBDUSAB-UHFFFAOYSA-N
MW870.94 g/mol
LogP12.06
Rot. Bonds2

About CID 164759302

CID 164759302 (PubChem CID 164759302) has the molecular formula C50H34F4O6S2 and a molecular weight of 870.94 g/mol.

Molecular Properties

Compound NameCID 164759302
PubChem CID164759302
Molecular FormulaC50H34F4O6S2
Molecular Weight870.94 g/mol
Exact Mass870.17
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C50H34F4O6S2/c51-37-19-27-28(20-38(37)52)44(56)33(43(27)55)15-25-17-41-47(61-25)31-11-24-14-36-32(12-23(24)13-35(31)49(59-41)7-3-1-4-8-49)48-42(60-50(36)9-5-2-6-10-50)18-26(62-48)16-34-45(57)29-21-39(53)40(54)22-30(29)46(34)58/h11-24H,1-10H2
InChIKeyJKKSEMGQBDUSAB-UHFFFAOYSA-N
XLogP12.06
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 ≤ 512.06
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 164759302?
The IUPAC name of CID 164759302 (CID 164759302) is not available.
What is the SMILES notation for CID 164759302?
The canonical SMILES for CID 164759302 is O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164759302?
The InChIKey is JKKSEMGQBDUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F4O6S2/c51-37-19-27-28(20-38(37)52)44(56)33(43(27)55)15-25-17-41-47(61-25)31-11-24-14-36-32(12-23(24)13-35(31)49(59-41)7-3-1-4-8-49)48-42(60-50(36)9-5-2-6-10-50)18-26(62-48)16-34-45(57)29-21-39(53)40(54)22-30(29)46(34)58/h11-24H,1-10H2.
What are the key properties of CID 164759302?
CID 164759302 has a molecular weight of 870.94 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759302 is sourced from PubChem (CID 164759302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).