1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole

C28H36N2 — CID 170020003

About 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole

1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole (PubChem CID 170020003) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole.

Molecular Properties

• Compound Name: 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole
• PubChem CID: 170020003
• Molecular Formula: C28H36N2
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.29
• IUPAC Name: 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole
• SMILES: C=Cc1c(/C=C(\C)n2c(/C=C\C)c(C)c(/C=C\C)c2/C=C\C)c(C)n(C)c1/C=C\C
• InChI: InChI=1S/C28H36N2/c1-10-15-24-21(7)26(16-11-2)30(28(24)18-13-4)20(6)19-25-22(8)29(9)27(17-12-3)23(25)14-5/h10-19H,5H2,1-4,6-9H3/b15-10-,16-11-,17-12-,18-13-,20-19+
• InChIKey: WBVGZQOYBACNQS-OIZAINHOSA-N
• XLogP: 8.24
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole?

The IUPAC name of 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole (CID 170020003) is 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole.

What is the SMILES notation for 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole?

The canonical SMILES for 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole is C=Cc1c(/C=C(\C)n2c(/C=C\C)c(C)c(/C=C\C)c2/C=C\C)c(C)n(C)c1/C=C\C.

What is the InChIKey of 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole?

The InChIKey is WBVGZQOYBACNQS-OIZAINHOSA-N. The full InChI is InChI=1S/C28H36N2/c1-10-15-24-21(7)26(16-11-2)30(28(24)18-13-4)20(6)19-25-22(8)29(9)27(17-12-3)23(25)14-5/h10-19H,5H2,1-4,6-9H3/b15-10-,16-11-,17-12-,18-13-,20-19+.

What are the key properties of 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole?

1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole has a molecular weight of 400.61 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole is sourced from PubChem (CID 170020003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).