3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine

C39H35N5 — CID 153411393

About 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411393) has the molecular formula C39H35N5 and a molecular weight of 573.74 g/mol. Its IUPAC name is 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411393
• Molecular Formula: C39H35N5
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.29
• IUPAC Name: 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1nnc2c3cc(C(C)(C)c4ccc5c6ccccc6n(-c6cc(CC(C)C)ccn6)c5c4)ccc3c3ccccc3n12
• InChI: InChI=1S/C39H35N5/c1-24(2)20-26-18-19-40-37(21-26)44-35-13-9-7-11-31(35)32-17-15-28(23-36(32)44)39(4,5)27-14-16-29-30-10-6-8-12-34(30)43-25(3)41-42-38(43)33(29)22-27/h6-19,21-24H,20H2,1-5H3
• InChIKey: STCYLZZOJHJLMM-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	9.36
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 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411393) is 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine.

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

The canonical SMILES for 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1nnc2c3cc(C(C)(C)c4ccc5c6ccccc6n(-c6cc(CC(C)C)ccn6)c5c4)ccc3c3ccccc3n12.

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

The InChIKey is STCYLZZOJHJLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5/c1-24(2)20-26-18-19-40-37(21-26)44-35-13-9-7-11-31(35)32-17-15-28(23-36(32)44)39(4,5)27-14-16-29-30-10-6-8-12-34(30)43-25(3)41-42-38(43)33(29)22-27/h6-19,21-24H,20H2,1-5H3.

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

3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 573.74 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).