CID 158131853

C78H181BFIN9O4S4 — CID 158131853

IUPAC—
SMILESC.C.C.C.C.C1=CCC=C1.C1=CN=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.F.I.[B].[H][2H].[H][H].c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1
InChIInChI=1S/C5H6.C4H5N.C4H4O.C4H4S.2C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S.20C2H6.5CH4.B.FH.HI.2H2/c4*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;20*1-2;;;;;;;;;;/h1-4H,5H2;1,3-4H,2H2;2*1-4H;4*1-3H;2*1-2H;20*1-2H3;5*1H4;;4*1H/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1;
InChIKeyORYBZNBEYYYCKS-VRGLDXRDSA-N
MW1595.35 g/mol
LogP34.33
Rot. Bonds

About CID 158131853

CID 158131853 (PubChem CID 158131853) has the molecular formula C78H181BFIN9O4S4 and a molecular weight of 1595.35 g/mol.

Molecular Properties

Compound NameCID 158131853
PubChem CID158131853
Molecular FormulaC78H181BFIN9O4S4
Molecular Weight1595.35 g/mol
Exact Mass1594.23
IUPAC Name—
SMILESC.C.C.C.C.C1=CCC=C1.C1=CN=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.F.I.[B].[H][2H].[H][H].c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1
InChIInChI=1S/C5H6.C4H5N.C4H4O.C4H4S.2C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S.20C2H6.5CH4.B.FH.HI.2H2/c4*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;20*1-2;;;;;;;;;;/h1-4H,5H2;1,3-4H,2H2;2*1-4H;4*1-3H;2*1-2H;20*1-2H3;5*1H4;;4*1H/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1;
InChIKeyORYBZNBEYYYCKS-VRGLDXRDSA-N
XLogP34.33
TPSA168.04 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.35
LogP ≤ 534.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158131853?
The IUPAC name of CID 158131853 (CID 158131853) is not available.
What is the SMILES notation for CID 158131853?
The canonical SMILES for CID 158131853 is C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.F.I.[B].[H][2H].[H][H].c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1.
What is the InChIKey of CID 158131853?
The InChIKey is ORYBZNBEYYYCKS-VRGLDXRDSA-N. The full InChI is InChI=1S/C5H6.C4H5N.C4H4O.C4H4S.2C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S.20C2H6.5CH4.B.FH.HI.2H2/c4*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;20*1-2;;;;;;;;;;/h1-4H,5H2;1,3-4H,2H2;2*1-4H;4*1-3H;2*1-2H;20*1-2H3;5*1H4;;4*1H/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1;.
What are the key properties of CID 158131853?
CID 158131853 has a molecular weight of 1595.35 g/mol, XLogP of 34.33, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158131853 is sourced from PubChem (CID 158131853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).