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

C57H34N4OS — CID 146280819

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

7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 146280819) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 146280819
• Molecular Formula: C57H34N4OS
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)c(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H34N4OS/c1-4-16-35(17-5-1)44-30-39(57-59-55(37-20-8-3-9-21-37)58-56(60-57)38-28-29-42-41-23-11-14-26-50(41)62-51(42)32-38)31-45(36-18-6-2-7-19-36)54(44)61-48-25-13-10-22-40(48)46-33-47-43-24-12-15-27-52(43)63-53(47)34-49(46)61/h1-34H
• InChIKey: YLGCOEMRYFRPNP-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole (CID 146280819) is 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole.

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

The canonical SMILES for 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)c(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

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

The InChIKey is YLGCOEMRYFRPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-4-16-35(17-5-1)44-30-39(57-59-55(37-20-8-3-9-21-37)58-56(60-57)38-28-29-42-41-23-11-14-26-50(41)62-51(42)32-38)31-45(36-18-6-2-7-19-36)54(44)61-48-25-13-10-22-40(48)46-33-47-43-24-12-15-27-52(43)63-53(47)34-49(46)61/h1-34H.

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

7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 822.99 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 146280819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).