CID 164759752

C34H26N4O2S2 — CID 164759752

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC31CCCCC1
InChIInChI=1S/C34H26N4O2S2/c1-38-22(20-37)13-24-15-30-32(42-24)26-17-27-25(16-28(26)34(40-30)10-6-3-7-11-34)31-29(39-33(27)8-4-2-5-9-33)14-23(41-31)12-21(18-35)19-36/h12-17H,2-11H2/b22-13+
InChIKeyCGNGFVXFNMWKLU-LPYMAVHISA-N
MW586.74 g/mol
LogP9.46
Rot. Bonds2

About CID 164759752

CID 164759752 (PubChem CID 164759752) has the molecular formula C34H26N4O2S2 and a molecular weight of 586.74 g/mol.

Molecular Properties

Compound NameCID 164759752
PubChem CID164759752
Molecular FormulaC34H26N4O2S2
Molecular Weight586.74 g/mol
Exact Mass586.15
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC31CCCCC1
InChIInChI=1S/C34H26N4O2S2/c1-38-22(20-37)13-24-15-30-32(42-24)26-17-27-25(16-28(26)34(40-30)10-6-3-7-11-34)31-29(39-33(27)8-4-2-5-9-33)14-23(41-31)12-21(18-35)19-36/h12-17H,2-11H2/b22-13+
InChIKeyCGNGFVXFNMWKLU-LPYMAVHISA-N
XLogP9.46
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

CID 164759299
CID 164759299
CID 164759097
CID 164759097
CID 164759928
CID 164759928
CID 164759862
CID 164759862
CID 164759779
CID 164759779
CID 167051213
CID 167051213
CID 165028829
CID 165028829
CID 164765026
CID 164765026
CID 164764994
CID 164764994
(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164759102
2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 164765188
CID 164765130
CID 164765130

Frequently Asked Questions

What is the IUPAC name of CID 164759752?
The IUPAC name of CID 164759752 (CID 164759752) is not available.
What is the SMILES notation for CID 164759752?
The canonical SMILES for CID 164759752 is [C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC31CCCCC1.
What is the InChIKey of CID 164759752?
The InChIKey is CGNGFVXFNMWKLU-LPYMAVHISA-N. The full InChI is InChI=1S/C34H26N4O2S2/c1-38-22(20-37)13-24-15-30-32(42-24)26-17-27-25(16-28(26)34(40-30)10-6-3-7-11-34)31-29(39-33(27)8-4-2-5-9-33)14-23(41-31)12-21(18-35)19-36/h12-17H,2-11H2/b22-13+.
What are the key properties of CID 164759752?
CID 164759752 has a molecular weight of 586.74 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759752 is sourced from PubChem (CID 164759752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).