8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C40H29N5O — CID 153411649

About 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine

8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411649) has the molecular formula C40H29N5O and a molecular weight of 595.71 g/mol. Its IUPAC name is 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411649
• Molecular Formula: C40H29N5O
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.24
• IUPAC Name: 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1cccc(C)c1-c1cccc2c1c1ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc1c1nnc(C)n21
• InChI: InChI=1S/C40H29N5O/c1-24-10-8-11-25(2)38(24)32-13-9-15-35-39(32)31-20-18-27(22-33(31)40-43-42-26(3)44(35)40)46-28-17-19-30-29-12-4-5-14-34(29)45(36(30)23-28)37-16-6-7-21-41-37/h4-23H,1-3H3
• InChIKey: HNRDWJGXWGSBKF-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411649) is 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1cccc(C)c1-c1cccc2c1c1ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc1c1nnc(C)n21.

What is the InChIKey of 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is HNRDWJGXWGSBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N5O/c1-24-10-8-11-25(2)38(24)32-13-9-15-35-39(32)31-20-18-27(22-33(31)40-43-42-26(3)44(35)40)46-28-17-19-30-29-12-4-5-14-34(29)45(36(30)23-28)37-16-6-7-21-41-37/h4-23H,1-3H3.

What are the key properties of 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 595.71 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).