5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole

C56H38N4S2 — CID 155430547

About 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole

5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole (PubChem CID 155430547) has the molecular formula C56H38N4S2 and a molecular weight of 831.08 g/mol. Its IUPAC name is 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
• PubChem CID: 155430547
• Molecular Formula: C56H38N4S2
• Molecular Weight: 831.08 g/mol
• Exact Mass: 830.25
• IUPAC Name: 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
• SMILES: CC1C=Cc2c(sc3ccc(C4=NC(c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5-c5cccc6c5sc5ccccc56)=NC(c5ccccc5)N4)cc23)C1
• InChI: InChI=1S/C56H38N4S2/c1-33-22-25-41-47-30-37(23-27-51(47)61-52(41)28-33)55-57-54(34-12-3-2-4-13-34)58-56(59-55)44-26-24-38(32-45(44)43-19-11-18-42-40-17-8-10-21-50(40)62-53(42)43)60-48-20-9-7-16-39(48)46-29-35-14-5-6-15-36(35)31-49(46)60/h2-27,29-33,54H,28H2,1H3,(H,57,58,59)
• InChIKey: YQHCEBRCBZXUBV-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.08
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole?

The IUPAC name of 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole (CID 155430547) is 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole?

The canonical SMILES for 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole is CC1C=Cc2c(sc3ccc(C4=NC(c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5-c5cccc6c5sc5ccccc56)=NC(c5ccccc5)N4)cc23)C1.

What is the InChIKey of 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole?

The InChIKey is YQHCEBRCBZXUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4S2/c1-33-22-25-41-47-30-37(23-27-51(47)61-52(41)28-33)55-57-54(34-12-3-2-4-13-34)58-56(59-55)44-26-24-38(32-45(44)43-19-11-18-42-40-17-8-10-21-50(40)62-53(42)43)60-48-20-9-7-16-39(48)46-29-35-14-5-6-15-36(35)31-49(46)60/h2-27,29-33,54H,28H2,1H3,(H,57,58,59).

What are the key properties of 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole?

5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole has a molecular weight of 831.08 g/mol, XLogP of 14.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-dibenzothiophen-4-yl-4-[6-(7-methyl-6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).