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

C39H43NO — CID 22648584

IUPAC[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)c(C(=O)c3cccc4ccccc34)[nH]2)cc1
InChIInChI=1S/C39H43NO/c1-3-5-7-9-14-29-20-24-32(25-21-29)36-28-37(33-26-22-30(23-27-33)15-10-8-6-4-2)40-38(36)39(41)35-19-13-17-31-16-11-12-18-34(31)35/h11-13,16-28,40H,3-10,14-15H2,1-2H3
InChIKeyYZPXATOZTVXDEN-UHFFFAOYSA-N
MW541.78 g/mol
LogP10.98
Rot. Bonds14

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

[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone (PubChem CID 22648584) has the molecular formula C39H43NO and a molecular weight of 541.78 g/mol. Its IUPAC name is [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone
PubChem CID22648584
Molecular FormulaC39H43NO
Molecular Weight541.78 g/mol
Exact Mass541.33
IUPAC Name[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)c(C(=O)c3cccc4ccccc34)[nH]2)cc1
InChIInChI=1S/C39H43NO/c1-3-5-7-9-14-29-20-24-32(25-21-29)36-28-37(33-26-22-30(23-27-33)15-10-8-6-4-2)40-38(36)39(41)35-19-13-17-31-16-11-12-18-34(31)35/h11-13,16-28,40H,3-10,14-15H2,1-2H3
InChIKeyYZPXATOZTVXDEN-UHFFFAOYSA-N
XLogP10.98
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-(2-methylphenyl)methanone
CID 22648572
2-(4-octylphenyl)benzoic acid
CID 23035037
naphthalen-1-yl-(2-pentyl-1H-indol-3-yl)methanone
CID 121305366
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
bis(3,5-diphenyl-1H-pyrrol-2-yl)methanone
CID 153465332
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
1-naphthalen-1-yldodecan-1-one
CID 3424169
3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368038
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
tris(naphthalene-1-carboxylate);octyltin(3+)
CID 159919940
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone (CID 22648584) is [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone is CCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)c(C(=O)c3cccc4ccccc34)[nH]2)cc1.
What is the InChIKey of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is YZPXATOZTVXDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO/c1-3-5-7-9-14-29-20-24-32(25-21-29)36-28-37(33-26-22-30(23-27-33)15-10-8-6-4-2)40-38(36)39(41)35-19-13-17-31-16-11-12-18-34(31)35/h11-13,16-28,40H,3-10,14-15H2,1-2H3.
What are the key properties of [3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone?
[3,5-bis(4-hexylphenyl)-1H-pyrrol-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 541.78 g/mol, XLogP of 10.98, 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]-naphthalen-1-ylmethanone is sourced from PubChem (CID 22648584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).