1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole

C20H13N — CID 59617013

IUPAC1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole
SMILES[2H]n1c(-c2ccc(C#C)cc2)ccc1-c1ccc(C#C)cc1
InChIInChI=1S/C20H13N/c1-3-15-5-9-17(10-6-15)19-13-14-20(21-19)18-11-7-16(4-2)8-12-18/h1-2,5-14,21H/i/hD
InChIKeyFWXLTIIXGXHCOE-DYCDLGHISA-N
MW268.34 g/mol
LogP4.31
Rot. Bonds2

About 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole

1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole (PubChem CID 59617013) has the molecular formula C20H13N and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole.

Molecular Properties

Compound Name1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole
PubChem CID59617013
Molecular FormulaC20H13N
Molecular Weight268.34 g/mol
Exact Mass268.11
IUPAC Name1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole
SMILES[2H]n1c(-c2ccc(C#C)cc2)ccc1-c1ccc(C#C)cc1
InChIInChI=1S/C20H13N/c1-3-15-5-9-17(10-6-15)19-13-14-20(21-19)18-11-7-16(4-2)8-12-18/h1-2,5-14,21H/i/hD
InChIKeyFWXLTIIXGXHCOE-DYCDLGHISA-N
XLogP4.31
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole?
The IUPAC name of 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole (CID 59617013) is 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole.
What is the SMILES notation for 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole?
The canonical SMILES for 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole is [2H]n1c(-c2ccc(C#C)cc2)ccc1-c1ccc(C#C)cc1.
What is the InChIKey of 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole?
The InChIKey is FWXLTIIXGXHCOE-DYCDLGHISA-N. The full InChI is InChI=1S/C20H13N/c1-3-15-5-9-17(10-6-15)19-13-14-20(21-19)18-11-7-16(4-2)8-12-18/h1-2,5-14,21H/i/hD.
What are the key properties of 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole?
1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole has a molecular weight of 268.34 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole is sourced from PubChem (CID 59617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).