1,3-bis(4-bromophenyl)-2-deuteriopyrrole

C16H11Br2N — CID 58226802

IUPAC1,3-bis(4-bromophenyl)-2-deuteriopyrrole
SMILES[2H]c1c(-c2ccc(Br)cc2)ccn1-c1ccc(Br)cc1
InChIInChI=1S/C16H11Br2N/c17-14-3-1-12(2-4-14)13-9-10-19(11-13)16-7-5-15(18)6-8-16/h1-11H/i11D
InChIKeyITGVOXVOYYTKND-WORMITQPSA-N
MW378.09 g/mol
LogP5.67
Rot. Bonds2

About 1,3-bis(4-bromophenyl)-2-deuteriopyrrole

1,3-bis(4-bromophenyl)-2-deuteriopyrrole (PubChem CID 58226802) has the molecular formula C16H11Br2N and a molecular weight of 378.09 g/mol. Its IUPAC name is 1,3-bis(4-bromophenyl)-2-deuteriopyrrole.

Molecular Properties

Compound Name1,3-bis(4-bromophenyl)-2-deuteriopyrrole
PubChem CID58226802
Molecular FormulaC16H11Br2N
Molecular Weight378.09 g/mol
Exact Mass375.93
IUPAC Name1,3-bis(4-bromophenyl)-2-deuteriopyrrole
SMILES[2H]c1c(-c2ccc(Br)cc2)ccn1-c1ccc(Br)cc1
InChIInChI=1S/C16H11Br2N/c17-14-3-1-12(2-4-14)13-9-10-19(11-13)16-7-5-15(18)6-8-16/h1-11H/i11D
InChIKeyITGVOXVOYYTKND-WORMITQPSA-N
XLogP5.67
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.09
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-bromophenyl)-2-deuteriopyrrole?
The IUPAC name of 1,3-bis(4-bromophenyl)-2-deuteriopyrrole (CID 58226802) is 1,3-bis(4-bromophenyl)-2-deuteriopyrrole.
What is the SMILES notation for 1,3-bis(4-bromophenyl)-2-deuteriopyrrole?
The canonical SMILES for 1,3-bis(4-bromophenyl)-2-deuteriopyrrole is [2H]c1c(-c2ccc(Br)cc2)ccn1-c1ccc(Br)cc1.
What is the InChIKey of 1,3-bis(4-bromophenyl)-2-deuteriopyrrole?
The InChIKey is ITGVOXVOYYTKND-WORMITQPSA-N. The full InChI is InChI=1S/C16H11Br2N/c17-14-3-1-12(2-4-14)13-9-10-19(11-13)16-7-5-15(18)6-8-16/h1-11H/i11D.
What are the key properties of 1,3-bis(4-bromophenyl)-2-deuteriopyrrole?
1,3-bis(4-bromophenyl)-2-deuteriopyrrole has a molecular weight of 378.09 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-bromophenyl)-2-deuteriopyrrole is sourced from PubChem (CID 58226802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).