11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole

C45H27N5O2S — CID 170267892

About 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 170267892) has the molecular formula C45H27N5O2S and a molecular weight of 701.81 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 170267892
• Molecular Formula: C45H27N5O2S
• Molecular Weight: 701.81 g/mol
• Exact Mass: 701.19
• IUPAC Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: O=[N+]([O-])c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1
• InChI: InChI=1S/C45H27N5O2S/c51-50(52)32-17-11-16-30(24-32)35-25-31(45-47-43(28-12-3-1-4-13-28)46-44(48-45)29-14-5-2-6-15-29)22-23-39(35)49-38-20-9-7-18-33(38)36-27-42-37(26-40(36)49)34-19-8-10-21-41(34)53-42/h1-27H
• InChIKey: HVNNMKHHJCTEHF-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 86.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.81
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 170267892) is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole is O=[N+]([O-])c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1.

What is the InChIKey of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is HVNNMKHHJCTEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O2S/c51-50(52)32-17-11-16-30(24-32)35-25-31(45-47-43(28-12-3-1-4-13-28)46-44(48-45)29-14-5-2-6-15-29)22-23-39(35)49-38-20-9-7-18-33(38)36-27-42-37(26-40(36)49)34-19-8-10-21-41(34)53-42/h1-27H.

What are the key properties of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 701.81 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 170267892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).