2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine

C45H25N3OS — CID 170015313

About 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine

2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine (PubChem CID 170015313) has the molecular formula C45H25N3OS and a molecular weight of 655.78 g/mol. Its IUPAC name is 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine
• PubChem CID: 170015313
• Molecular Formula: C45H25N3OS
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.17
• IUPAC Name: 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)ccc1ccc3c(-c4nc(-c5cccc6oc7ccccc7c56)nc(-c5cccc6sc7ccccc7c56)n4)cccc3c12
• InChI: InChI=1S/C45H25N3OS/c1-2-11-28-26(10-1)22-23-27-24-25-29-30(40(27)28)14-7-15-31(29)43-46-44(34-16-8-19-37-41(34)32-12-3-5-18-36(32)49-37)48-45(47-43)35-17-9-21-39-42(35)33-13-4-6-20-38(33)50-39/h1-25H
• InChIKey: NMTDMHDMBRCKHR-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
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 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine?

The IUPAC name of 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine (CID 170015313) is 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine is c1ccc2c(c1)ccc1ccc3c(-c4nc(-c5cccc6oc7ccccc7c56)nc(-c5cccc6sc7ccccc7c56)n4)cccc3c12.

What is the InChIKey of 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine?

The InChIKey is NMTDMHDMBRCKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3OS/c1-2-11-28-26(10-1)22-23-27-24-25-29-30(40(27)28)14-7-15-31(29)43-46-44(34-16-8-19-37-41(34)32-12-3-5-18-36(32)49-37)48-45(47-43)35-17-9-21-39-42(35)33-13-4-6-20-38(33)50-39/h1-25H.

What are the key properties of 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine?

2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine has a molecular weight of 655.78 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine is sourced from PubChem (CID 170015313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).