CID 164759145

C50H34F4O6S2 — CID 164759145

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)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)15-25-17-35-47(61-25)31-11-24-14-42-32(12-23(24)13-41(31)59-49(35)7-3-1-4-8-49)48-36(50(60-42)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
InChIKeyAMMVIMNDRZIHKK-UHFFFAOYSA-N
MW870.94 g/mol
LogP12.16
Rot. Bonds2

About CID 164759145

CID 164759145 (PubChem CID 164759145) has the molecular formula C50H34F4O6S2 and a molecular weight of 870.94 g/mol.

Molecular Properties

Compound NameCID 164759145
PubChem CID164759145
Molecular FormulaC50H34F4O6S2
Molecular Weight870.94 g/mol
Exact Mass870.17
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)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)15-25-17-35-47(61-25)31-11-24-14-42-32(12-23(24)13-41(31)59-49(35)7-3-1-4-8-49)48-36(50(60-42)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
InChIKeyAMMVIMNDRZIHKK-UHFFFAOYSA-N
XLogP12.16
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 ≤ 512.16
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 164759145?
The IUPAC name of CID 164759145 (CID 164759145) is not available.
What is the SMILES notation for CID 164759145?
The canonical SMILES for CID 164759145 is O=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164759145?
The InChIKey is AMMVIMNDRZIHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F4O6S2/c51-37-19-27-28(20-38(37)52)44(56)33(43(27)55)15-25-17-35-47(61-25)31-11-24-14-42-32(12-23(24)13-41(31)59-49(35)7-3-1-4-8-49)48-36(50(60-42)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 164759145?
CID 164759145 has a molecular weight of 870.94 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759145 is sourced from PubChem (CID 164759145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).