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

C73H44N4S — CID 155430242

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

5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole (PubChem CID 155430242) has the molecular formula C73H44N4S and a molecular weight of 1009.25 g/mol. Its IUPAC name is 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
• PubChem CID: 155430242
• Molecular Formula: C73H44N4S
• Molecular Weight: 1009.25 g/mol
• Exact Mass: 1008.33
• IUPAC Name: 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2=NC(c3ccc4c5ccccc5c5ccccc5c4c3)NC(c3ccc4c5ccccc5c5ccccc5c4c3)=N2)c(-c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C73H44N4S/c1-2-17-44-41-67-65(38-43(44)16-1)58-26-11-13-29-66(58)77(67)47-34-37-60(64(42-47)59-28-15-31-69-70(59)61-27-12-14-30-68(61)78-69)73-75-71(45-32-35-56-52-22-5-3-18-48(52)50-20-7-9-24-54(50)62(56)39-45)74-72(76-73)46-33-36-57-53-23-6-4-19-49(53)51-21-8-10-25-55(51)63(57)40-46/h1-42,71H,(H,74,75,76)
• InChIKey: MZABTGFVJAQVEB-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.25
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole (CID 155430242) is 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole.

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

The canonical SMILES for 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2=NC(c3ccc4c5ccccc5c5ccccc5c4c3)NC(c3ccc4c5ccccc5c5ccccc5c4c3)=N2)c(-c2cccc3sc4ccccc4c23)c1.

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

The InChIKey is MZABTGFVJAQVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H44N4S/c1-2-17-44-41-67-65(38-43(44)16-1)58-26-11-13-29-66(58)77(67)47-34-37-60(64(42-47)59-28-15-31-69-70(59)61-27-12-14-30-68(61)78-69)73-75-71(45-32-35-56-52-22-5-3-18-48(52)50-20-7-9-24-54(50)62(56)39-45)74-72(76-73)46-33-36-57-53-23-6-4-19-49(53)51-21-8-10-25-55(51)63(57)40-46/h1-42,71H,(H,74,75,76).

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

5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole has a molecular weight of 1009.25 g/mol, XLogP of 19.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-dibenzothiophen-1-yl-4-[2,6-di(triphenylen-2-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).