7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole

C69H44N4S — CID 146280998

About 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 146280998) has the molecular formula C69H44N4S and a molecular weight of 961.21 g/mol. Its IUPAC name is 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 146280998
• Molecular Formula: C69H44N4S
• Molecular Weight: 961.21 g/mol
• Exact Mass: 960.33
• IUPAC Name: 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c(-c5ccccc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C69H44N4S/c1-6-20-45(21-7-1)48-34-36-51(37-35-48)67-70-68(54-39-52(46-22-8-2-9-23-46)38-53(40-54)47-24-10-3-11-25-47)72-69(71-67)55-41-58(49-26-12-4-13-27-49)66(59(42-55)50-28-14-5-15-29-50)73-62-32-18-16-30-56(62)60-43-61-57-31-17-19-33-64(57)74-65(61)44-63(60)73/h1-44H
• InChIKey: DCZGEOVVDBPTPW-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.21
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole (CID 146280998) is 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c(-c5ccccc5)c4)n3)cc2)cc1.

What is the InChIKey of 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is DCZGEOVVDBPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N4S/c1-6-20-45(21-7-1)48-34-36-51(37-35-48)67-70-68(54-39-52(46-22-8-2-9-23-46)38-53(40-54)47-24-10-3-11-25-47)72-69(71-67)55-41-58(49-26-12-4-13-27-49)66(59(42-55)50-28-14-5-15-29-50)73-62-32-18-16-30-56(62)60-43-61-57-31-17-19-33-64(57)74-65(61)44-63(60)73/h1-44H.

What are the key properties of 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?

7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 961.21 g/mol, XLogP of 18.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 146280998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).