CID 164759781

C48H32F4N2O6S2 — CID 164759781

IUPAC—
SMILESO=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C48H32F4N2O6S2/c49-31-15-23-24(16-32(31)50)40(56)29(39(23)55)19-37-53-45-43(61-37)27-11-22-14-36-28(12-21(22)13-35(27)59-47(45)7-3-1-4-8-47)44-46(48(60-36)9-5-2-6-10-48)54-38(62-44)20-30-41(57)25-17-33(51)34(52)18-26(25)42(30)58/h11-22H,1-10H2
InChIKeyGLNPISKOUIGRQV-UHFFFAOYSA-N
MW872.92 g/mol
LogP10.95
Rot. Bonds2

About CID 164759781

CID 164759781 (PubChem CID 164759781) has the molecular formula C48H32F4N2O6S2 and a molecular weight of 872.92 g/mol.

Molecular Properties

Compound NameCID 164759781
PubChem CID164759781
Molecular FormulaC48H32F4N2O6S2
Molecular Weight872.92 g/mol
Exact Mass872.16
IUPAC Name—
SMILESO=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C48H32F4N2O6S2/c49-31-15-23-24(16-32(31)50)40(56)29(39(23)55)19-37-53-45-43(61-37)27-11-22-14-36-28(12-21(22)13-35(27)59-47(45)7-3-1-4-8-47)44-46(48(60-36)9-5-2-6-10-48)54-38(62-44)20-30-41(57)25-17-33(51)34(52)18-26(25)42(30)58/h11-22H,1-10H2
InChIKeyGLNPISKOUIGRQV-UHFFFAOYSA-N
XLogP10.95
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.92
LogP ≤ 510.95
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'}

Analyze CID 164759781 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 164759781?
The IUPAC name of CID 164759781 (CID 164759781) is not available.
What is the SMILES notation for CID 164759781?
The canonical SMILES for CID 164759781 is O=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(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 164759781?
The InChIKey is GLNPISKOUIGRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F4N2O6S2/c49-31-15-23-24(16-32(31)50)40(56)29(39(23)55)19-37-53-45-43(61-37)27-11-22-14-36-28(12-21(22)13-35(27)59-47(45)7-3-1-4-8-47)44-46(48(60-36)9-5-2-6-10-48)54-38(62-44)20-30-41(57)25-17-33(51)34(52)18-26(25)42(30)58/h11-22H,1-10H2.
What are the key properties of CID 164759781?
CID 164759781 has a molecular weight of 872.92 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759781 is sourced from PubChem (CID 164759781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).