CID 164759300

C58H38F4O6S2 — CID 164759300

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C58H38F4O6S2/c59-45-19-29-11-35-36(12-30(29)20-46(45)60)52(64)41(51(35)63)23-33-25-49-55(69-33)39-15-28-18-44-40(16-27(28)17-43(39)57(67-49)7-3-1-4-8-57)56-50(68-58(44)9-5-2-6-10-58)26-34(70-56)24-42-53(65)37-13-31-21-47(61)48(62)22-32(31)14-38(37)54(42)66/h11-28H,1-10H2
InChIKeyPHSCTAYMPUQACG-UHFFFAOYSA-N
MW971.06 g/mol
LogP14.37
Rot. Bonds2

About CID 164759300

CID 164759300 (PubChem CID 164759300) has the molecular formula C58H38F4O6S2 and a molecular weight of 971.06 g/mol.

Molecular Properties

Compound NameCID 164759300
PubChem CID164759300
Molecular FormulaC58H38F4O6S2
Molecular Weight971.06 g/mol
Exact Mass970.20
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C58H38F4O6S2/c59-45-19-29-11-35-36(12-30(29)20-46(45)60)52(64)41(51(35)63)23-33-25-49-55(69-33)39-15-28-18-44-40(16-27(28)17-43(39)57(67-49)7-3-1-4-8-57)56-50(68-58(44)9-5-2-6-10-58)26-34(70-56)24-42-53(65)37-13-31-21-47(61)48(62)22-32(31)14-38(37)54(42)66/h11-28H,1-10H2
InChIKeyPHSCTAYMPUQACG-UHFFFAOYSA-N
XLogP14.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.06
LogP ≤ 514.37
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 164759300?
The IUPAC name of CID 164759300 (CID 164759300) is not available.
What is the SMILES notation for CID 164759300?
The canonical SMILES for CID 164759300 is O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164759300?
The InChIKey is PHSCTAYMPUQACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F4O6S2/c59-45-19-29-11-35-36(12-30(29)20-46(45)60)52(64)41(51(35)63)23-33-25-49-55(69-33)39-15-28-18-44-40(16-27(28)17-43(39)57(67-49)7-3-1-4-8-57)56-50(68-58(44)9-5-2-6-10-58)26-34(70-56)24-42-53(65)37-13-31-21-47(61)48(62)22-32(31)14-38(37)54(42)66/h11-28H,1-10H2.
What are the key properties of CID 164759300?
CID 164759300 has a molecular weight of 971.06 g/mol, XLogP of 14.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759300 is sourced from PubChem (CID 164759300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).