2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine

C31H33N3 — CID 143522053

IUPAC2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine
SMILESC=Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2NCCCCCCCC)cc1
InChIInChI=1S/C31H33N3/c1-3-5-6-7-8-13-22-32-34-30-28-17-12-10-15-26(28)25-14-9-11-16-27(25)29(30)33-31(34)24-20-18-23(4-2)19-21-24/h4,9-12,14-21,32H,2-3,5-8,13,22H2,1H3
InChIKeyQJQCCMLYMSRZRM-UHFFFAOYSA-N
MW447.63 g/mol
LogP8.56
Rot. Bonds10

About 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine

2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine (PubChem CID 143522053) has the molecular formula C31H33N3 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine.

Molecular Properties

Compound Name2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine
PubChem CID143522053
Molecular FormulaC31H33N3
Molecular Weight447.63 g/mol
Exact Mass447.27
IUPAC Name2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine
SMILESC=Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2NCCCCCCCC)cc1
InChIInChI=1S/C31H33N3/c1-3-5-6-7-8-13-22-32-34-30-28-17-12-10-15-26(28)25-14-9-11-16-27(25)29(30)33-31(34)24-20-18-23(4-2)19-21-24/h4,9-12,14-21,32H,2-3,5-8,13,22H2,1H3
InChIKeyQJQCCMLYMSRZRM-UHFFFAOYSA-N
XLogP8.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-hexylphenanthro[9,10-d]imidazole
CID 101417685
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
N-hexyl-2,5-dimethylpyrrol-1-amine
CID 79101002
1-ethenyl-4-(4-methylphenyl)benzene;hexane
CID 142178486
N-pentylpentan-1-amine;styrene
CID 69462371
N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine
CID 129015073
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
CID 20554605
N-hept-6-enyl-2,5-dimethylpyrrol-1-amine
CID 107006942
hept-1-ene;styrene
CID 163533806
N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine
CID 144681018
N-[(1R)-1-(3-ethenylphenyl)ethyl]nonan-1-amine
CID 150497042

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine?
The IUPAC name of 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine (CID 143522053) is 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine.
What is the SMILES notation for 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine?
The canonical SMILES for 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine is C=Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2NCCCCCCCC)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine?
The InChIKey is QJQCCMLYMSRZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3/c1-3-5-6-7-8-13-22-32-34-30-28-17-12-10-15-26(28)25-14-9-11-16-27(25)29(30)33-31(34)24-20-18-23(4-2)19-21-24/h4,9-12,14-21,32H,2-3,5-8,13,22H2,1H3.
What are the key properties of 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine?
2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine has a molecular weight of 447.63 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)-N-octylphenanthro[9,10-d]imidazol-3-amine is sourced from PubChem (CID 143522053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).