3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C45H31N5O — CID 153411411

About 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411411) has the molecular formula C45H31N5O and a molecular weight of 657.78 g/mol. Its IUPAC name is 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411411
• Molecular Formula: C45H31N5O
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.25
• IUPAC Name: 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c(-c7ccccc7C)nnc6c5c4)cc32)c1
• InChI: InChI=1S/C45H31N5O/c1-28-11-3-5-13-33(28)30-23-24-46-43(25-30)49-40-17-9-8-16-37(40)38-22-20-32(27-42(38)49)51-31-19-21-35-36-15-7-10-18-41(36)50-44(34-14-6-4-12-29(34)2)47-48-45(50)39(35)26-31/h3-27H,1-2H3
• InChIKey: ZOYVJNVLTDTWMJ-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	11.27
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 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411411) is 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c(-c7ccccc7C)nnc6c5c4)cc32)c1.

What is the InChIKey of 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is ZOYVJNVLTDTWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5O/c1-28-11-3-5-13-33(28)30-23-24-46-43(25-30)49-40-17-9-8-16-37(40)38-22-20-32(27-42(38)49)51-31-19-21-35-36-15-7-10-18-41(36)50-44(34-14-6-4-12-29(34)2)47-48-45(50)39(35)26-31/h3-27H,1-2H3.

What are the key properties of 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 657.78 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).