CID 164764994

C38H34N4S2 — CID 164764994

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(C=C(C#N)C#N)=C2
InChIInChI=1S/C38H34N4S2/c1-42-27(23-41)18-26-20-29-31(37(26)13-7-3-8-14-37)33-35(44-29)34-32(38(33)15-9-4-10-16-38)30-28(43-34)19-25(17-24(21-39)22-40)36(30)11-5-2-6-12-36/h17-20H,2-16H2/b27-18-
InChIKeySRHKEVYWEKTRFN-IMRQLAEWSA-N
MW610.85 g/mol
LogP10.54
Rot. Bonds2

About CID 164764994

CID 164764994 (PubChem CID 164764994) has the molecular formula C38H34N4S2 and a molecular weight of 610.85 g/mol.

Molecular Properties

Compound NameCID 164764994
PubChem CID164764994
Molecular FormulaC38H34N4S2
Molecular Weight610.85 g/mol
Exact Mass610.22
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(C=C(C#N)C#N)=C2
InChIInChI=1S/C38H34N4S2/c1-42-27(23-41)18-26-20-29-31(37(26)13-7-3-8-14-37)33-35(44-29)34-32(38(33)15-9-4-10-16-38)30-28(43-34)19-25(17-24(21-39)22-40)36(30)11-5-2-6-12-36/h17-20H,2-16H2/b27-18-
InChIKeySRHKEVYWEKTRFN-IMRQLAEWSA-N
XLogP10.54
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 164764994?
The IUPAC name of CID 164764994 (CID 164764994) is not available.
What is the SMILES notation for CID 164764994?
The canonical SMILES for CID 164764994 is [C-]#[N+]/C(C#N)=C\C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(C=C(C#N)C#N)=C2.
What is the InChIKey of CID 164764994?
The InChIKey is SRHKEVYWEKTRFN-IMRQLAEWSA-N. The full InChI is InChI=1S/C38H34N4S2/c1-42-27(23-41)18-26-20-29-31(37(26)13-7-3-8-14-37)33-35(44-29)34-32(38(33)15-9-4-10-16-38)30-28(43-34)19-25(17-24(21-39)22-40)36(30)11-5-2-6-12-36/h17-20H,2-16H2/b27-18-.
What are the key properties of CID 164764994?
CID 164764994 has a molecular weight of 610.85 g/mol, XLogP of 10.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164764994 is sourced from PubChem (CID 164764994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).