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

C55H34N4OS — CID 166699937

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

5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 166699937) has the molecular formula C55H34N4OS and a molecular weight of 798.97 g/mol. Its IUPAC name is 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 166699937
• Molecular Formula: C55H34N4OS
• Molecular Weight: 798.97 g/mol
• Exact Mass: 798.25
• IUPAC Name: 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2ccc(C3N=C(c4ccc5sc6ccccc6c5c4)N=C(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5c4oc4ccccc45)N3)cc2)cc1
• InChI: InChI=1S/C55H34N4OS/c1-2-12-33(13-3-1)34-22-24-35(25-23-34)53-56-54(38-26-27-51-44(29-38)42-18-8-11-21-50(42)61-51)58-55(57-53)46-32-39(31-45-41-17-7-10-20-49(41)60-52(45)46)59-47-19-9-6-16-40(47)43-28-36-14-4-5-15-37(36)30-48(43)59/h1-32,53H,(H,56,57,58)
• InChIKey: XYHWMVNSNMQSIZ-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.97
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole (CID 166699937) is 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole is c1ccc(-c2ccc(C3N=C(c4ccc5sc6ccccc6c5c4)N=C(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5c4oc4ccccc45)N3)cc2)cc1.

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

The InChIKey is XYHWMVNSNMQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4OS/c1-2-12-33(13-3-1)34-22-24-35(25-23-34)53-56-54(38-26-27-51-44(29-38)42-18-8-11-21-50(42)61-51)58-55(57-53)46-32-39(31-45-41-17-7-10-20-49(41)60-52(45)46)59-47-19-9-6-16-40(47)43-28-36-14-4-5-15-37(36)30-48(43)59/h1-32,53H,(H,56,57,58).

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

5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 798.97 g/mol, XLogP of 14.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 166699937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).