7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole

C58H34N4S2 — CID 134223730

About 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole

7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 134223730) has the molecular formula C58H34N4S2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 134223730
• Molecular Formula: C58H34N4S2
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.22
• IUPAC Name: 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)sc5ccccc57)cc4c4cc5c(cc43)sc3ccccc35)n2)cc1
• InChI: InChI=1S/C58H34N4S2/c1-4-14-35(15-5-1)48-32-49(36-16-6-2-7-17-36)60-58(59-48)62-51-27-25-38(29-43(51)45-31-47-41-21-11-13-23-55(41)64-57(47)34-53(45)62)37-24-26-50-42(28-37)44-30-46-40-20-10-12-22-54(40)63-56(46)33-52(44)61(50)39-18-8-3-9-19-39/h1-34H
• InChIKey: MMCCDBDELFVOCD-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 35.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole (CID 134223730) is 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)sc5ccccc57)cc4c4cc5c(cc43)sc3ccccc35)n2)cc1.

What is the InChIKey of 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is MMCCDBDELFVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2/c1-4-14-35(15-5-1)48-32-49(36-16-6-2-7-17-36)60-58(59-48)62-51-27-25-38(29-43(51)45-31-47-41-21-11-13-23-55(41)64-57(47)34-53(45)62)37-24-26-50-42(28-37)44-30-46-40-20-10-12-22-54(40)63-56(46)33-52(44)61(50)39-18-8-3-9-19-39/h1-34H.

What are the key properties of 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole?

7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 851.07 g/mol, XLogP of 16.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,6-diphenylpyrimidin-2-yl)-10-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 134223730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).