(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene

C19H22N6Se2 — CID 15094075

IUPAC(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene
SMILES[N-]=[N+]=NCC(CCCC(CN=[N+]=[N-])[Se]c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C19H22N6Se2/c20-24-22-14-18(26-16-8-3-1-4-9-16)12-7-13-19(15-23-25-21)27-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2
InChIKeyQTJOYFPUDJGZKW-UHFFFAOYSA-N
MW492.35 g/mol
LogP4.41
Rot. Bonds12

About (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene

(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene (PubChem CID 15094075) has the molecular formula C19H22N6Se2 and a molecular weight of 492.35 g/mol. Its IUPAC name is (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene.

Molecular Properties

Compound Name(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene
PubChem CID15094075
Molecular FormulaC19H22N6Se2
Molecular Weight492.35 g/mol
Exact Mass494.02
IUPAC Name(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene
SMILES[N-]=[N+]=NCC(CCCC(CN=[N+]=[N-])[Se]c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C19H22N6Se2/c20-24-22-14-18(26-16-8-3-1-4-9-16)12-7-13-19(15-23-25-21)27-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2
InChIKeyQTJOYFPUDJGZKW-UHFFFAOYSA-N
XLogP4.41
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene?
The IUPAC name of (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene (CID 15094075) is (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene.
What is the SMILES notation for (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene?
The canonical SMILES for (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene is [N-]=[N+]=NCC(CCCC(CN=[N+]=[N-])[Se]c1ccccc1)[Se]c1ccccc1.
What is the InChIKey of (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene?
The InChIKey is QTJOYFPUDJGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6Se2/c20-24-22-14-18(26-16-8-3-1-4-9-16)12-7-13-19(15-23-25-21)27-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2.
What are the key properties of (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene?
(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene has a molecular weight of 492.35 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene is sourced from PubChem (CID 15094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).