7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium

C33H23N2SSe+ — CID 171458844

About 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium

7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium (PubChem CID 171458844) has the molecular formula C33H23N2SSe+ and a molecular weight of 558.59 g/mol. Its IUPAC name is 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium
• PubChem CID: 171458844
• Molecular Formula: C33H23N2SSe+
• Molecular Weight: 558.59 g/mol
• Exact Mass: 559.07
• IUPAC Name: 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium
• SMILES: Cc1c(-c2c3c(cc[n+]2C)sc2cc(-n4c5ccccc5c5ccccc54)ccc23)[se]c2ccccc12
• InChI: InChI=1S/C33H23N2SSe/c1-20-22-9-5-8-14-30(22)37-33(20)32-31-25-16-15-21(19-29(25)36-28(31)17-18-34(32)2)35-26-12-6-3-10-23(26)24-11-4-7-13-27(24)35/h3-19H,1-2H3/q+1
• InChIKey: ZQIJALOCYZIQQP-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 8.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium?

The IUPAC name of 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium (CID 171458844) is 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium.

What is the SMILES notation for 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium?

The canonical SMILES for 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium is Cc1c(-c2c3c(cc[n+]2C)sc2cc(-n4c5ccccc5c5ccccc54)ccc23)[se]c2ccccc12.

What is the InChIKey of 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium?

The InChIKey is ZQIJALOCYZIQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N2SSe/c1-20-22-9-5-8-14-30(22)37-33(20)32-31-25-16-15-21(19-29(25)36-28(31)17-18-34(32)2)35-26-12-6-3-10-23(26)24-11-4-7-13-27(24)35/h3-19H,1-2H3/q+1.

What are the key properties of 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium?

7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium has a molecular weight of 558.59 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium is sourced from PubChem (CID 171458844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).