5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole

C55H32N4O2S — CID 167043373

About 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole

5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 167043373) has the molecular formula C55H32N4O2S and a molecular weight of 812.95 g/mol. Its IUPAC name is 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 167043373
• Molecular Formula: C55H32N4O2S
• Molecular Weight: 812.95 g/mol
• Exact Mass: 812.22
• IUPAC Name: 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: C1=CC(c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3c(-n4c5ccccc5c5cc6ccccc6cc54)ccc4oc5ccccc5c34)n2)Cc2sc3ccccc3c21
• InChI: InChI=1S/C55H32N4O2S/c1-2-12-32-28-44-41(27-31(32)11-1)35-13-3-7-17-42(35)59(44)43-25-26-47-51(40-16-5-9-19-46(40)60-47)52(43)55-57-53(33-21-23-37-36-14-4-8-18-45(36)61-48(37)29-33)56-54(58-55)34-22-24-39-38-15-6-10-20-49(38)62-50(39)30-34/h1-29,34H,30H2
• InChIKey: SSSMQNHIEWUSQG-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.95
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole (CID 167043373) is 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole is C1=CC(c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3c(-n4c5ccccc5c5cc6ccccc6cc54)ccc4oc5ccccc5c34)n2)Cc2sc3ccccc3c21.

What is the InChIKey of 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole?

The InChIKey is SSSMQNHIEWUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4O2S/c1-2-12-32-28-44-41(27-31(32)11-1)35-13-3-7-17-42(35)59(44)43-25-26-47-51(40-16-5-9-19-46(40)60-47)52(43)55-57-53(33-21-23-37-36-14-4-8-18-45(36)61-48(37)29-33)56-54(58-55)34-22-24-39-38-15-6-10-20-49(38)62-50(39)30-34/h1-29,34H,30H2.

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

5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 812.95 g/mol, XLogP of 14.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-dibenzofuran-3-yl-6-(3,4-dihydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 167043373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).