10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C21H16NSe2+ — CID 167427603

IUPAC10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCc1c(-c2c3[se]c4cc[se]c4c3cc[n+]2C)ccc2ccccc12
InChIInChI=1S/C21H16NSe2/c1-13-15-6-4-3-5-14(15)7-8-16(13)19-21-17(9-11-22(19)2)20-18(24-21)10-12-23-20/h3-12H,1-2H3/q+1
InChIKeyXLNRAZFDNTYDNM-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.06
Rot. Bonds1

About 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 167427603) has the molecular formula C21H16NSe2+ and a molecular weight of 440.29 g/mol. Its IUPAC name is 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID167427603
Molecular FormulaC21H16NSe2+
Molecular Weight440.29 g/mol
Exact Mass441.96
IUPAC Name10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCc1c(-c2c3[se]c4cc[se]c4c3cc[n+]2C)ccc2ccccc12
InChIInChI=1S/C21H16NSe2/c1-13-15-6-4-3-5-14(15)7-8-16(13)19-21-17(9-11-22(19)2)20-18(24-21)10-12-23-20/h3-12H,1-2H3/q+1
InChIKeyXLNRAZFDNTYDNM-UHFFFAOYSA-N
XLogP4.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 167427603) is 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is Cc1c(-c2c3[se]c4cc[se]c4c3cc[n+]2C)ccc2ccccc12.
What is the InChIKey of 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is XLNRAZFDNTYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NSe2/c1-13-15-6-4-3-5-14(15)7-8-16(13)19-21-17(9-11-22(19)2)20-18(24-21)10-12-23-20/h3-12H,1-2H3/q+1.
What are the key properties of 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 440.29 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 167427603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).