3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine

C51H48N4O — CID 140723612

About 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine

3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine (PubChem CID 140723612) has the molecular formula C51H48N4O and a molecular weight of 732.97 g/mol. Its IUPAC name is 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine.

Molecular Properties

• Compound Name: 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
• PubChem CID: 140723612
• Molecular Formula: C51H48N4O
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.38
• IUPAC Name: 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
• SMILES: CC(C)Cc1cc(C2CCCC2)cc(CC(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12
• InChI: InChI=1S/C51H48N4O/c1-32(2)25-36-27-35(34-13-5-6-14-34)28-37(26-33(3)4)50(36)48-31-53-51-44-29-38(20-22-40(44)41-15-7-10-18-46(41)55(48)51)56-39-21-23-43-42-16-8-9-17-45(42)54(47(43)30-39)49-19-11-12-24-52-49/h7-12,15-24,27-34H,5-6,13-14,25-26H2,1-4H3
• InChIKey: DKNANYLKMNCQLZ-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	13.65
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-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?

The IUPAC name of 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine (CID 140723612) is 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine.

What is the SMILES notation for 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?

The canonical SMILES for 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine is CC(C)Cc1cc(C2CCCC2)cc(CC(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12.

What is the InChIKey of 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?

The InChIKey is DKNANYLKMNCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N4O/c1-32(2)25-36-27-35(34-13-5-6-14-34)28-37(26-33(3)4)50(36)48-31-53-51-44-29-38(20-22-40(44)41-15-7-10-18-46(41)55(48)51)56-39-21-23-43-42-16-8-9-17-45(42)54(47(43)30-39)49-19-11-12-24-52-49/h7-12,15-24,27-34H,5-6,13-14,25-26H2,1-4H3.

What are the key properties of 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?

3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine has a molecular weight of 732.97 g/mol, XLogP of 13.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine is sourced from PubChem (CID 140723612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).