13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone

C25H28N2Se — CID 12634307

IUPAC13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone
SMILESC=CC(C)(C)C1C(=[Se])N2CCc3ccccc3C2N2CCc3ccccc3C12
InChIInChI=1S/C25H28N2Se/c1-4-25(2,3)21-22-19-11-7-5-9-17(19)13-15-26(22)23-20-12-8-6-10-18(20)14-16-27(23)24(21)28/h4-12,21-23H,1,13-16H2,2-3H3
InChIKeyCZYOJZHFLOVCMH-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.28
Rot. Bonds2

About 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone

13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone (PubChem CID 12634307) has the molecular formula C25H28N2Se and a molecular weight of 435.47 g/mol. Its IUPAC name is 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone.

Molecular Properties

Compound Name13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone
PubChem CID12634307
Molecular FormulaC25H28N2Se
Molecular Weight435.47 g/mol
Exact Mass436.14
IUPAC Name13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone
SMILESC=CC(C)(C)C1C(=[Se])N2CCc3ccccc3C2N2CCc3ccccc3C12
InChIInChI=1S/C25H28N2Se/c1-4-25(2,3)21-22-19-11-7-5-9-17(19)13-15-26(22)23-20-12-8-6-10-18(20)14-16-27(23)24(21)28/h4-12,21-23H,1,13-16H2,2-3H3
InChIKeyCZYOJZHFLOVCMH-UHFFFAOYSA-N
XLogP4.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone?
The IUPAC name of 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone (CID 12634307) is 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone.
What is the SMILES notation for 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone?
The canonical SMILES for 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone is C=CC(C)(C)C1C(=[Se])N2CCc3ccccc3C2N2CCc3ccccc3C12.
What is the InChIKey of 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone?
The InChIKey is CZYOJZHFLOVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2Se/c1-4-25(2,3)21-22-19-11-7-5-9-17(19)13-15-26(22)23-20-12-8-6-10-18(20)14-16-27(23)24(21)28/h4-12,21-23H,1,13-16H2,2-3H3.
What are the key properties of 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone?
13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone has a molecular weight of 435.47 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylbut-3-en-2-yl)-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaene-12-selone is sourced from PubChem (CID 12634307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).