3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C21H16NSe+ — CID 166053552

IUPAC3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2ccccc2c[n+]1C)[Se]3
InChIInChI=1S/C21H16NSe/c1-13-10-11-14-7-5-9-17-19(14)18(13)20-21(23-17)16-8-4-3-6-15(16)12-22(20)2/h3-12H,1-2H3/q+1
InChIKeyICHZRPJTFBOZOO-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.76
Rot. Bonds

About 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 166053552) has the molecular formula C21H16NSe+ and a molecular weight of 361.33 g/mol. Its IUPAC name is 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
PubChem CID166053552
Molecular FormulaC21H16NSe+
Molecular Weight361.33 g/mol
Exact Mass362.04
IUPAC Name3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2ccccc2c[n+]1C)[Se]3
InChIInChI=1S/C21H16NSe/c1-13-10-11-14-7-5-9-17-19(14)18(13)20-21(23-17)16-8-4-3-6-15(16)12-22(20)2/h3-12H,1-2H3/q+1
InChIKeyICHZRPJTFBOZOO-UHFFFAOYSA-N
XLogP2.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.76
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'}

Analyze 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene with MolForge

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Related Compounds

3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053977
3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053951
1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
CID 147766854
4,5-dimethylphenanthridin-5-ium;ethane
CID 142008491
3,20-dimethyl-7-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053161
3-methyl-4-(2-methylnaphthalen-1-yl)benzo[h]quinazolin-3-ium
CID 176812281
3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054292
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
3,19-dimethyl-7-propan-2-yl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053717
2-methyl-3-(2-methylnaphthalen-1-yl)phenanthro[9,10-c]pyridin-2-ium
CID 59575248
10-fluoro-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054751

Frequently Asked Questions

What is the IUPAC name of 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The IUPAC name of 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 166053552) is 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.
What is the SMILES notation for 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The canonical SMILES for 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is Cc1ccc2cccc3c2c1-c1c(c2ccccc2c[n+]1C)[Se]3.
What is the InChIKey of 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The InChIKey is ICHZRPJTFBOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NSe/c1-13-10-11-14-7-5-9-17-19(14)18(13)20-21(23-17)16-8-4-3-6-15(16)12-22(20)2/h3-12H,1-2H3/q+1.
What are the key properties of 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 361.33 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 166053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).