5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole

C57H32N4OS — CID 164714703

About 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole

5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole (PubChem CID 164714703) has the molecular formula C57H32N4OS and a molecular weight of 820.98 g/mol. Its IUPAC name is 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
• PubChem CID: 164714703
• Molecular Formula: C57H32N4OS
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.23
• IUPAC Name: 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
• SMILES: c1ccc2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6c7ccccc7ccc6c45)n3)ccc2c1
• InChI: InChI=1S/C57H32N4OS/c1-2-13-35-27-38(22-21-33(35)11-1)55-58-56(39-24-25-44-43-18-8-10-20-51(43)63-52(44)30-39)60-57(59-55)47-31-40(32-50-53(47)45-26-23-34-12-5-6-16-41(34)54(45)62-50)61-48-19-9-7-17-42(48)46-28-36-14-3-4-15-37(36)29-49(46)61/h1-32H
• InChIKey: VFWPGXQPVGKKPR-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole?

The IUPAC name of 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole (CID 164714703) is 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole?

The canonical SMILES for 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole is c1ccc2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6c7ccccc7ccc6c45)n3)ccc2c1.

What is the InChIKey of 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole?

The InChIKey is VFWPGXQPVGKKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS/c1-2-13-35-27-38(22-21-33(35)11-1)55-58-56(39-24-25-44-43-18-8-10-20-51(43)63-52(44)30-39)60-57(59-55)47-31-40(32-50-53(47)45-26-23-34-12-5-6-16-41(34)54(45)62-50)61-48-19-9-7-17-42(48)46-28-36-14-3-4-15-37(36)29-49(46)61/h1-32H.

What are the key properties of 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole?

5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole has a molecular weight of 820.98 g/mol, XLogP of 15.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole is sourced from PubChem (CID 164714703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).