3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine

C45H38N4O — CID 70654313

About 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine

3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine (PubChem CID 70654313) has the molecular formula C45H38N4O and a molecular weight of 650.83 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine
• PubChem CID: 70654313
• Molecular Formula: C45H38N4O
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.30
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)cc32)c1
• InChI: InChI=1S/C45H38N4O/c1-27(2)32-13-10-14-33(28(3)4)44(32)42-26-47-45-38-24-30(17-19-34(38)35-11-6-9-16-40(35)49(42)45)50-31-18-20-37-36-12-7-8-15-39(36)48(41(37)25-31)43-23-29(5)21-22-46-43/h6-28H,1-5H3
• InChIKey: BSGHFSVPFKJCFA-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	12.15
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-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine (CID 70654313) is 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)cc32)c1.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine?

The InChIKey is BSGHFSVPFKJCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4O/c1-27(2)32-13-10-14-33(28(3)4)44(32)42-26-47-45-38-24-30(17-19-34(38)35-11-6-9-16-40(35)49(42)45)50-31-18-20-37-36-12-7-8-15-39(36)48(41(37)25-31)43-23-29(5)21-22-46-43/h6-28H,1-5H3.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine?

3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine has a molecular weight of 650.83 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-11-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyimidazo[1,2-f]phenanthridine is sourced from PubChem (CID 70654313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).