2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one

C34H23NOSe — CID 164809022

About 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one

2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one (PubChem CID 164809022) has the molecular formula C34H23NOSe and a molecular weight of 540.52 g/mol. Its IUPAC name is 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one.

Molecular Properties

• Compound Name: 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
• PubChem CID: 164809022
• Molecular Formula: C34H23NOSe
• Molecular Weight: 540.52 g/mol
• Exact Mass: 541.09
• IUPAC Name: 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
• SMILES: Cc1ccc2c(c1)C(=O)c1ccc(C)cc1C21c2ccccc2N2c3ccccc3[Se]c3cccc1c32
• InChI: InChI=1S/C34H23NOSe/c1-20-15-17-24-23(18-20)33(36)22-16-14-21(2)19-27(22)34(24)25-8-3-4-10-28(25)35-29-11-5-6-12-30(29)37-31-13-7-9-26(34)32(31)35/h3-19H,1-2H3
• InChIKey: JYRIBPZRHXOTQT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?

The IUPAC name of 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one (CID 164809022) is 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one.

What is the SMILES notation for 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?

The canonical SMILES for 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one is Cc1ccc2c(c1)C(=O)c1ccc(C)cc1C21c2ccccc2N2c3ccccc3[Se]c3cccc1c32.

What is the InChIKey of 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?

The InChIKey is JYRIBPZRHXOTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NOSe/c1-20-15-17-24-23(18-20)33(36)22-16-14-21(2)19-27(22)34(24)25-8-3-4-10-28(25)35-29-11-5-6-12-30(29)37-31-13-7-9-26(34)32(31)35/h3-19H,1-2H3.

What are the key properties of 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?

2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one has a molecular weight of 540.52 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2',6'-dimethylspiro[8-selena-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one is sourced from PubChem (CID 164809022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).