2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole

C34H32N4OSi — CID 140804384

IUPAC2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole
SMILESc1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H32N4OSi/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2
InChIKeyVAFBQZOJUOMDNO-UHFFFAOYSA-N
MW540.74 g/mol
LogP4.28
Rot. Bonds4

About 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole

2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole (PubChem CID 140804384) has the molecular formula C34H32N4OSi and a molecular weight of 540.74 g/mol. Its IUPAC name is 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole
PubChem CID140804384
Molecular FormulaC34H32N4OSi
Molecular Weight540.74 g/mol
Exact Mass540.23
IUPAC Name2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole
SMILESc1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H32N4OSi/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2
InChIKeyVAFBQZOJUOMDNO-UHFFFAOYSA-N
XLogP4.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.28
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 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole (CID 140804384) is 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole is c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is VAFBQZOJUOMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4OSi/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2.
What are the key properties of 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole?
2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 540.74 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 140804384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).