CID 164759462

C40H36N4S2 — CID 164759462

IUPAC—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)C2=C(c4sc(C5=CC(=C(C#N)C#N)CCC5)cc4C24CCCCC4)C32CCCCC2)CCC1
InChIInChI=1S/C40H36N4S2/c41-21-29(22-42)25-9-7-11-27(17-25)33-19-31-37(45-33)36-35(39(31)13-3-1-4-14-39)38-32(40(36)15-5-2-6-16-40)20-34(46-38)28-12-8-10-26(18-28)30(23-43)24-44/h17-20H,1-16H2
InChIKeyOEKZJYGQODYVKK-UHFFFAOYSA-N
MW636.89 g/mol
LogP10.97
Rot. Bonds2

About CID 164759462

CID 164759462 (PubChem CID 164759462) has the molecular formula C40H36N4S2 and a molecular weight of 636.89 g/mol.

Molecular Properties

Compound NameCID 164759462
PubChem CID164759462
Molecular FormulaC40H36N4S2
Molecular Weight636.89 g/mol
Exact Mass636.24
IUPAC Name—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)C2=C(c4sc(C5=CC(=C(C#N)C#N)CCC5)cc4C24CCCCC4)C32CCCCC2)CCC1
InChIInChI=1S/C40H36N4S2/c41-21-29(22-42)25-9-7-11-27(17-25)33-19-31-37(45-33)36-35(39(31)13-3-1-4-14-39)38-32(40(36)15-5-2-6-16-40)20-34(46-38)28-12-8-10-26(18-28)30(23-43)24-44/h17-20H,1-16H2
InChIKeyOEKZJYGQODYVKK-UHFFFAOYSA-N
XLogP10.97
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164759462?
The IUPAC name of CID 164759462 (CID 164759462) is not available.
What is the SMILES notation for CID 164759462?
The canonical SMILES for CID 164759462 is N#CC(C#N)=C1C=C(c2cc3c(s2)C2=C(c4sc(C5=CC(=C(C#N)C#N)CCC5)cc4C24CCCCC4)C32CCCCC2)CCC1.
What is the InChIKey of CID 164759462?
The InChIKey is OEKZJYGQODYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4S2/c41-21-29(22-42)25-9-7-11-27(17-25)33-19-31-37(45-33)36-35(39(31)13-3-1-4-14-39)38-32(40(36)15-5-2-6-16-40)20-34(46-38)28-12-8-10-26(18-28)30(23-43)24-44/h17-20H,1-16H2.
What are the key properties of CID 164759462?
CID 164759462 has a molecular weight of 636.89 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759462 is sourced from PubChem (CID 164759462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).