[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone

C36H43NO — CID 22648572

IUPAC[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)c(C(=O)c3ccccc3C)[nH]2)cc1
InChIInChI=1S/C36H43NO/c1-4-6-8-10-15-28-18-22-30(23-19-28)33-26-34(31-24-20-29(21-25-31)16-11-9-7-5-2)37-35(33)36(38)32-17-13-12-14-27(32)3/h12-14,17-26,37H,4-11,15-16H2,1-3H3
InChIKeyLNVXDGWVPTVOPC-UHFFFAOYSA-N
MW505.75 g/mol
LogP10.13
Rot. Bonds14

About [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone

[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone (PubChem CID 22648572) has the molecular formula C36H43NO and a molecular weight of 505.75 g/mol. Its IUPAC name is [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone
PubChem CID22648572
Molecular FormulaC36H43NO
Molecular Weight505.75 g/mol
Exact Mass505.33
IUPAC Name[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)c(C(=O)c3ccccc3C)[nH]2)cc1
InChIInChI=1S/C36H43NO/c1-4-6-8-10-15-28-18-22-30(23-19-28)33-26-34(31-24-20-29(21-25-31)16-11-9-7-5-2)37-35(33)36(38)32-17-13-12-14-27(32)3/h12-14,17-26,37H,4-11,15-16H2,1-3H3
InChIKeyLNVXDGWVPTVOPC-UHFFFAOYSA-N
XLogP10.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone (CID 22648572) is [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone is CCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)c(C(=O)c3ccccc3C)[nH]2)cc1.
What is the InChIKey of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone?
The InChIKey is LNVXDGWVPTVOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO/c1-4-6-8-10-15-28-18-22-30(23-19-28)33-26-34(31-24-20-29(21-25-31)16-11-9-7-5-2)37-35(33)36(38)32-17-13-12-14-27(32)3/h12-14,17-26,37H,4-11,15-16H2,1-3H3.
What are the key properties of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone?
[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone has a molecular weight of 505.75 g/mol, XLogP of 10.13, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 22648572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).