9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

C27H28N2Se2 — CID 167427597

IUPAC9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
SMILESCC(C)(C)Cc1nc2c([se]1)[se]c1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C27H28N2Se2/c1-26(2,3)15-21-29-23-19-11-12-28-22(24(19)31-25(23)30-21)17-13-16-9-7-8-10-18(16)20(14-17)27(4,5)6/h7-14H,15H2,1-6H3
InChIKeyAIYRXUXRYSJNHS-UHFFFAOYSA-N
MW538.46 g/mol
LogP6.60
Rot. Bonds2

About 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (PubChem CID 167427597) has the molecular formula C27H28N2Se2 and a molecular weight of 538.46 g/mol. Its IUPAC name is 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.

Molecular Properties

Compound Name9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
PubChem CID167427597
Molecular FormulaC27H28N2Se2
Molecular Weight538.46 g/mol
Exact Mass540.06
IUPAC Name9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
SMILESCC(C)(C)Cc1nc2c([se]1)[se]c1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C27H28N2Se2/c1-26(2,3)15-21-29-23-19-11-12-28-22(24(19)31-25(23)30-21)17-13-16-9-7-8-10-18(16)20(14-17)27(4,5)6/h7-14H,15H2,1-6H3
InChIKeyAIYRXUXRYSJNHS-UHFFFAOYSA-N
XLogP6.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
CID 156667246
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine
CID 168736821
4-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]tellurazolo[5,4-c]pyridine
CID 164733565
1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
CID 156667178
1-(4-tert-butylnaphthalen-2-yl)-7-[(1,1-dimethylsilinan-4-yl)methyl]-8-methyl-[1]benzoselenolo[2,3-c]pyridine
CID 176802724
4-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[5,4-c]pyridine
CID 164733300
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 176779844
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676
1-(4-tert-butylnaphthalen-2-yl)-[1]benzosilolo[2,3-c]pyridine 9-oxide
CID 172528319
7-(4-tert-butylnaphthalen-2-yl)-2-iodo-3-methylfuro[2,3-c]pyridine
CID 170660648
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The IUPAC name of 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (CID 167427597) is 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.
What is the SMILES notation for 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The canonical SMILES for 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is CC(C)(C)Cc1nc2c([se]1)[se]c1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12.
What is the InChIKey of 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The InChIKey is AIYRXUXRYSJNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2Se2/c1-26(2,3)15-21-29-23-19-11-12-28-22(24(19)31-25(23)30-21)17-13-16-9-7-8-10-18(16)20(14-17)27(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene has a molecular weight of 538.46 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is sourced from PubChem (CID 167427597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).