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

C34H37NSe — CID 176779844

About 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

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 (PubChem CID 176779844) has the molecular formula C34H37NSe and a molecular weight of 538.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176779844
• Molecular Formula: C34H37NSe
• Molecular Weight: 538.64 g/mol
• Exact Mass: 539.21
• IUPAC Name: 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
• SMILES: Cc1cc2c(c3[se]c4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C34H37NSe/c1-20-17-26-28(34(7,8)15-14-33(26,5)6)31-27(20)24-13-16-35-29(30(24)36-31)22-18-21-11-9-10-12-23(21)25(19-22)32(2,3)4/h9-13,16-19H,14-15H2,1-8H3
• InChIKey: LCRRVUDBKQJOHB-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c(c3[se]c4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C.

What is the InChIKey of 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?

The InChIKey is LCRRVUDBKQJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NSe/c1-20-17-26-28(34(7,8)15-14-33(26,5)6)31-27(20)24-13-16-35-29(30(24)36-31)22-18-21-11-9-10-12-23(21)25(19-22)32(2,3)4/h9-13,16-19H,14-15H2,1-8H3.

What are the key properties of 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?

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 has a molecular weight of 538.64 g/mol, XLogP of 9.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176779844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).