7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide

C26H15N2OPS2 — CID 102042431

IUPAC7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
SMILESO=P1(c2ccccc2)c2ccsc2-c2sc(C#Cc3ccc(-c4ccccn4)nc3)cc21
InChIInChI=1S/C26H15N2OPS2/c29-30(19-6-2-1-3-7-19)23-13-15-31-25(23)26-24(30)16-20(32-26)11-9-18-10-12-22(28-17-18)21-8-4-5-14-27-21/h1-8,10,12-17H
InChIKeyDNZKXSZWLQIBNJ-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.29
Rot. Bonds2

About 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide

7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide (PubChem CID 102042431) has the molecular formula C26H15N2OPS2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide.

Molecular Properties

Compound Name7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
PubChem CID102042431
Molecular FormulaC26H15N2OPS2
Molecular Weight466.53 g/mol
Exact Mass466.04
IUPAC Name7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
SMILESO=P1(c2ccccc2)c2ccsc2-c2sc(C#Cc3ccc(-c4ccccn4)nc3)cc21
InChIInChI=1S/C26H15N2OPS2/c29-30(19-6-2-1-3-7-19)23-13-15-31-25(23)26-24(30)16-20(32-26)11-9-18-10-12-22(28-17-18)21-8-4-5-14-27-21/h1-8,10,12-17H
InChIKeyDNZKXSZWLQIBNJ-UHFFFAOYSA-N
XLogP5.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The IUPAC name of 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide (CID 102042431) is 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide.
What is the SMILES notation for 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The canonical SMILES for 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide is O=P1(c2ccccc2)c2ccsc2-c2sc(C#Cc3ccc(-c4ccccn4)nc3)cc21.
What is the InChIKey of 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The InChIKey is DNZKXSZWLQIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N2OPS2/c29-30(19-6-2-1-3-7-19)23-13-15-31-25(23)26-24(30)16-20(32-26)11-9-18-10-12-22(28-17-18)21-8-4-5-14-27-21/h1-8,10,12-17H.
What are the key properties of 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide has a molecular weight of 466.53 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide is sourced from PubChem (CID 102042431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).