2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole

C29H28N2 — CID 101417685

IUPAC2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole
SMILESC=Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2CCCCCC)cc1
InChIInChI=1S/C29H28N2/c1-3-5-6-11-20-31-28-26-15-10-8-13-24(26)23-12-7-9-14-25(23)27(28)30-29(31)22-18-16-21(4-2)17-19-22/h4,7-10,12-19H,2-3,5-6,11,20H2,1H3
InChIKeyAJGHFLQQLNKCAB-UHFFFAOYSA-N
MW404.56 g/mol
LogP8.23
Rot. Bonds7

About 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole

2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole (PubChem CID 101417685) has the molecular formula C29H28N2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole
PubChem CID101417685
Molecular FormulaC29H28N2
Molecular Weight404.56 g/mol
Exact Mass404.23
IUPAC Name2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole
SMILESC=Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2CCCCCC)cc1
InChIInChI=1S/C29H28N2/c1-3-5-6-11-20-31-28-26-15-10-8-13-24(26)23-12-7-9-14-25(23)27(28)30-29(31)22-18-16-21(4-2)17-19-22/h4,7-10,12-19H,2-3,5-6,11,20H2,1H3
InChIKeyAJGHFLQQLNKCAB-UHFFFAOYSA-N
XLogP8.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine
CID 143522053
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
CID 102493782
1-ethenyl-4-(4-methylphenyl)benzene;hexane
CID 142178486
1-ethenyl-9-heptylcarbazole
CID 162355776
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium
CID 177387931
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole (CID 101417685) is 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole is C=Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2CCCCCC)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole?
The InChIKey is AJGHFLQQLNKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2/c1-3-5-6-11-20-31-28-26-15-10-8-13-24(26)23-12-7-9-14-25(23)27(28)30-29(31)22-18-16-21(4-2)17-19-22/h4,7-10,12-19H,2-3,5-6,11,20H2,1H3.
What are the key properties of 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole?
2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole has a molecular weight of 404.56 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 101417685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).