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

C57H36N4S — CID 155430839

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

5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole (PubChem CID 155430839) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-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-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
• PubChem CID: 155430839
• Molecular Formula: C57H36N4S
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.27
• IUPAC Name: 5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
• SMILES: c1ccc(C2N=C(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4c3sc3ccccc34)N=C(c3ccc4c(ccc5ccccc54)c3)N2)cc1
• InChI: InChI=1S/C57H36N4S/c1-2-14-36(15-3-1)55-58-56(40-27-29-43-39(31-40)26-25-35-13-6-7-18-42(35)43)60-57(59-55)48-30-28-41(34-49(48)47-22-12-21-46-45-20-9-11-24-53(45)62-54(46)47)61-51-23-10-8-19-44(51)50-32-37-16-4-5-17-38(37)33-52(50)61/h1-34,55H,(H,58,59,60)
• InChIKey: GESJGXPNNFLOSG-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	14.77
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-4-yl-4-(6-phenanthren-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-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole (CID 155430839) is 5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-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-phenanthren-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-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole is c1ccc(C2N=C(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4c3sc3ccccc34)N=C(c3ccc4c(ccc5ccccc54)c3)N2)cc1.

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

The InChIKey is GESJGXPNNFLOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-2-14-36(15-3-1)55-58-56(40-27-29-43-39(31-40)26-25-35-13-6-7-18-42(35)43)60-57(59-55)48-30-28-41(34-49(48)47-22-12-21-46-45-20-9-11-24-53(45)62-54(46)47)61-51-23-10-8-19-44(51)50-32-37-16-4-5-17-38(37)33-52(50)61/h1-34,55H,(H,58,59,60).

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

5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole has a molecular weight of 809.01 g/mol, XLogP of 14.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).