CID 164758980

C34H24N4O2S4 — CID 164758980

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC41CCCCC1
InChIInChI=1S/C34H24N4O2S4/c1-38-20(18-37)13-22-15-24-28(42-22)30-26(34(40-24)10-6-3-7-11-34)32-31(44-30)25-29(43-32)27-23(39-33(25)8-4-2-5-9-33)14-21(41-27)12-19(16-35)17-36/h12-15H,2-11H2/b20-13+
InChIKeyRMZFRKIIGRHNER-DEDYPNTBSA-N
MW648.86 g/mol
LogP10.74
Rot. Bonds2

About CID 164758980

CID 164758980 (PubChem CID 164758980) has the molecular formula C34H24N4O2S4 and a molecular weight of 648.86 g/mol.

Molecular Properties

Compound NameCID 164758980
PubChem CID164758980
Molecular FormulaC34H24N4O2S4
Molecular Weight648.86 g/mol
Exact Mass648.08
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC41CCCCC1
InChIInChI=1S/C34H24N4O2S4/c1-38-20(18-37)13-22-15-24-28(42-22)30-26(34(40-24)10-6-3-7-11-34)32-31(44-30)25-29(43-32)27-23(39-33(25)8-4-2-5-9-33)14-21(41-27)12-19(16-35)17-36/h12-15H,2-11H2/b20-13+
InChIKeyRMZFRKIIGRHNER-DEDYPNTBSA-N
XLogP10.74
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.86
LogP ≤ 510.74
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 164758980?
The IUPAC name of CID 164758980 (CID 164758980) is not available.
What is the SMILES notation for CID 164758980?
The canonical SMILES for CID 164758980 is [C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC41CCCCC1.
What is the InChIKey of CID 164758980?
The InChIKey is RMZFRKIIGRHNER-DEDYPNTBSA-N. The full InChI is InChI=1S/C34H24N4O2S4/c1-38-20(18-37)13-22-15-24-28(42-22)30-26(34(40-24)10-6-3-7-11-34)32-31(44-30)25-29(43-32)27-23(39-33(25)8-4-2-5-9-33)14-21(41-27)12-19(16-35)17-36/h12-15H,2-11H2/b20-13+.
What are the key properties of CID 164758980?
CID 164758980 has a molecular weight of 648.86 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758980 is sourced from PubChem (CID 164758980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).