5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole

C28H37F2N — CID 139471354

About 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole

5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole (PubChem CID 139471354) has the molecular formula C28H37F2N and a molecular weight of 425.61 g/mol. Its IUPAC name is 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole.

Molecular Properties

• Compound Name: 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole
• PubChem CID: 139471354
• Molecular Formula: C28H37F2N
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole
• SMILES: C=C(/C=C(\C=C/CF)CC1C=C(C)C(CC(C)(C)CC2=NCC(C)=C2)=C1C(=C)C)CF
• InChI: InChI=1S/C28H37F2N/c1-19(2)27-24(14-23(9-8-10-29)11-20(3)17-30)13-22(5)26(27)16-28(6,7)15-25-12-21(4)18-31-25/h8-9,11-13,24H,1,3,10,14-18H2,2,4-7H3/b9-8-,23-11+
• InChIKey: GWJQNXXXQWENMY-BIVRQHGJSA-N
• XLogP: 8.01
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole?

The IUPAC name of 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole (CID 139471354) is 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole.

What is the SMILES notation for 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole?

The canonical SMILES for 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole is C=C(/C=C(\C=C/CF)CC1C=C(C)C(CC(C)(C)CC2=NCC(C)=C2)=C1C(=C)C)CF.

What is the InChIKey of 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole?

The InChIKey is GWJQNXXXQWENMY-BIVRQHGJSA-N. The full InChI is InChI=1S/C28H37F2N/c1-19(2)27-24(14-23(9-8-10-29)11-20(3)17-30)13-22(5)26(27)16-28(6,7)15-25-12-21(4)18-31-25/h8-9,11-13,24H,1,3,10,14-18H2,2,4-7H3/b9-8-,23-11+.

What are the key properties of 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole?

5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole has a molecular weight of 425.61 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[(2Z)-4-(fluoromethyl)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methyl-2-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl]-2,2-dimethylpropyl]-3-methyl-2H-pyrrole is sourced from PubChem (CID 139471354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).