6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine

C35H28N6O — CID 153411451

About 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine

6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine (PubChem CID 153411451) has the molecular formula C35H28N6O and a molecular weight of 548.65 g/mol. Its IUPAC name is 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine.

Molecular Properties

• Compound Name: 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine
• PubChem CID: 153411451
• Molecular Formula: C35H28N6O
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.23
• IUPAC Name: 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine
• SMILES: Cc1ccc2c3ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3n3nnnc3c2c1
• InChI: InChI=1S/C35H28N6O/c1-21-9-12-25-27-13-10-24(20-32(27)41-34(29(25)17-21)37-38-39-41)42-23-11-14-28-26-7-5-6-8-30(26)40(31(28)19-23)33-18-22(15-16-36-33)35(2,3)4/h5-20H,1-4H3
• InChIKey: HPFVOQDABUOOSG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine?

The IUPAC name of 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine (CID 153411451) is 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine.

What is the SMILES notation for 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine?

The canonical SMILES for 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine is Cc1ccc2c3ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3n3nnnc3c2c1.

What is the InChIKey of 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine?

The InChIKey is HPFVOQDABUOOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N6O/c1-21-9-12-25-27-13-10-24(20-32(27)41-34(29(25)17-21)37-38-39-41)42-23-11-14-28-26-7-5-6-8-30(26)40(31(28)19-23)33-18-22(15-16-36-33)35(2,3)4/h5-20H,1-4H3.

What are the key properties of 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine?

6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine has a molecular weight of 548.65 g/mol, XLogP of 8.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine is sourced from PubChem (CID 153411451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).