7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine

C33H24N4OSi — CID 58249906

IUPAC7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine
SMILESc1ccc(-c2cccc(N3c4ccccc4-c4ccccc4O[Si]3(c3cccnc3)c3cccnc3)n2)cc1
InChIInChI=1S/C33H24N4OSi/c1-2-11-25(12-3-1)30-17-8-20-33(36-30)37-31-18-6-4-15-28(31)29-16-5-7-19-32(29)38-39(37,26-13-9-21-34-23-26)27-14-10-22-35-24-27/h1-24H
InChIKeyKCGHYYBMSWBWLO-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.99
Rot. Bonds4

About 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine

7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine (PubChem CID 58249906) has the molecular formula C33H24N4OSi and a molecular weight of 520.67 g/mol. Its IUPAC name is 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine.

Molecular Properties

Compound Name7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine
PubChem CID58249906
Molecular FormulaC33H24N4OSi
Molecular Weight520.67 g/mol
Exact Mass520.17
IUPAC Name7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine
SMILESc1ccc(-c2cccc(N3c4ccccc4-c4ccccc4O[Si]3(c3cccnc3)c3cccnc3)n2)cc1
InChIInChI=1S/C33H24N4OSi/c1-2-11-25(12-3-1)30-17-8-20-33(36-30)37-31-18-6-4-15-28(31)29-16-5-7-19-32(29)38-39(37,26-13-9-21-34-23-26)27-14-10-22-35-24-27/h1-24H
InChIKeyKCGHYYBMSWBWLO-UHFFFAOYSA-N
XLogP5.99
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine?
The IUPAC name of 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine (CID 58249906) is 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine.
What is the SMILES notation for 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine?
The canonical SMILES for 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine is c1ccc(-c2cccc(N3c4ccccc4-c4ccccc4O[Si]3(c3cccnc3)c3cccnc3)n2)cc1.
What is the InChIKey of 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine?
The InChIKey is KCGHYYBMSWBWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4OSi/c1-2-11-25(12-3-1)30-17-8-20-33(36-30)37-31-18-6-4-15-28(31)29-16-5-7-19-32(29)38-39(37,26-13-9-21-34-23-26)27-14-10-22-35-24-27/h1-24H.
What are the key properties of 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine?
7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine has a molecular weight of 520.67 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-phenyl-2-pyridinyl)-6,6-dipyridin-3-ylbenzo[d][1,3,2]benzoxazasilepine is sourced from PubChem (CID 58249906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).