CID 164758864

C45H38N4O2S5 — CID 164758864

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1
InChIInChI=1S/C45H38N4O2S5/c1-5-17-51-33-21-29(19-27(25-47)49-4)53-41(33)35-23-31-39(55-35)43-37(45(31)15-11-8-12-16-45)36-42(56-43)38-30(44(36)13-9-7-10-14-44)22-34(54-38)40-32(50-6-2)20-28(52-40)18-26(24-46)48-3/h18-23H,5-17H2,1-2H3/b26-18-,27-19+
InChIKeyOQHRBYLKNDDYCA-SZNZDIFOSA-N
MW827.16 g/mol
LogP14.54
Rot. Bonds9

About CID 164758864

CID 164758864 (PubChem CID 164758864) has the molecular formula C45H38N4O2S5 and a molecular weight of 827.16 g/mol.

Molecular Properties

Compound NameCID 164758864
PubChem CID164758864
Molecular FormulaC45H38N4O2S5
Molecular Weight827.16 g/mol
Exact Mass826.16
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1
InChIInChI=1S/C45H38N4O2S5/c1-5-17-51-33-21-29(19-27(25-47)49-4)53-41(33)35-23-31-39(55-35)43-37(45(31)15-11-8-12-16-45)36-42(56-43)38-30(44(36)13-9-7-10-14-44)22-34(54-38)40-32(50-6-2)20-28(52-40)18-26(24-46)48-3/h18-23H,5-17H2,1-2H3/b26-18-,27-19+
InChIKeyOQHRBYLKNDDYCA-SZNZDIFOSA-N
XLogP14.54
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.16
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164758864?
The IUPAC name of CID 164758864 (CID 164758864) is not available.
What is the SMILES notation for CID 164758864?
The canonical SMILES for CID 164758864 is [C-]#[N+]/C(C#N)=C\c1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.
What is the InChIKey of CID 164758864?
The InChIKey is OQHRBYLKNDDYCA-SZNZDIFOSA-N. The full InChI is InChI=1S/C45H38N4O2S5/c1-5-17-51-33-21-29(19-27(25-47)49-4)53-41(33)35-23-31-39(55-35)43-37(45(31)15-11-8-12-16-45)36-42(56-43)38-30(44(36)13-9-7-10-14-44)22-34(54-38)40-32(50-6-2)20-28(52-40)18-26(24-46)48-3/h18-23H,5-17H2,1-2H3/b26-18-,27-19+.
What are the key properties of CID 164758864?
CID 164758864 has a molecular weight of 827.16 g/mol, XLogP of 14.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758864 is sourced from PubChem (CID 164758864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).