2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium

C30H33N2+ — CID 152792747

About 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium

2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium (PubChem CID 152792747) has the molecular formula C30H33N2+ and a molecular weight of 421.61 g/mol. Its IUPAC name is 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium.

Molecular Properties

• Compound Name: 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium
• PubChem CID: 152792747
• Molecular Formula: C30H33N2+
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.26
• IUPAC Name: 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium
• SMILES: Cc1c2c(n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c1C)-c1cccc[n+]1C2
• InChI: InChI=1S/C30H33N2/c1-19(2)25-16-24(23-12-8-7-9-13-23)17-26(20(3)4)29(25)32-22(6)21(5)27-18-31-15-11-10-14-28(31)30(27)32/h7-17,19-20H,18H2,1-6H3/q+1
• InChIKey: BSIHCVXPZKUNCF-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium?

The IUPAC name of 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium (CID 152792747) is 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium.

What is the SMILES notation for 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium?

The canonical SMILES for 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium is Cc1c2c(n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c1C)-c1cccc[n+]1C2.

What is the InChIKey of 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium?

The InChIKey is BSIHCVXPZKUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2/c1-19(2)25-16-24(23-12-8-7-9-13-23)17-26(20(3)4)29(25)32-22(6)21(5)27-18-31-15-11-10-14-28(31)30(27)32/h7-17,19-20H,18H2,1-6H3/q+1.

What are the key properties of 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium?

2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium has a molecular weight of 421.61 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium is sourced from PubChem (CID 152792747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).