N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline

C46H74N4 — CID 87910857

IUPACN-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CC(/C=N/c1ccc(NC(C)C)cc1)=N\c1ccc(NC(C)C)cc1
InChIInChI=1S/C46H74N4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-46(50-45-37-35-44(36-38-45)49-41(4)5)39-47-42-31-33-43(34-32-42)48-40(2)3/h31-41,48-49H,6-28H2,1-5H3/b47-39+,50-46+
InChIKeyFLNYBIZENXODBD-KLJMUHPMSA-N
MW683.13 g/mol
LogP14.80
Rot. Bonds29

About N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline

N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline (PubChem CID 87910857) has the molecular formula C46H74N4 and a molecular weight of 683.13 g/mol. Its IUPAC name is N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline.

Molecular Properties

Compound NameN-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline
PubChem CID87910857
Molecular FormulaC46H74N4
Molecular Weight683.13 g/mol
Exact Mass682.59
IUPAC NameN-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CC(/C=N/c1ccc(NC(C)C)cc1)=N\c1ccc(NC(C)C)cc1
InChIInChI=1S/C46H74N4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-46(50-45-37-35-44(36-38-45)49-41(4)5)39-47-42-31-33-43(34-32-42)48-40(2)3/h31-41,48-49H,6-28H2,1-5H3/b47-39+,50-46+
InChIKeyFLNYBIZENXODBD-KLJMUHPMSA-N
XLogP14.80
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.13
LogP ≤ 514.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
CID 173191439
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998
1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
CID 87875322
1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
CID 87912136
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
CID 87910610
methyl 4-(undec-3-yn-2-ylamino)benzoate
CID 10685711
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
1-[4-(propan-2-ylamino)phenyl]butan-1-one
CID 18723683
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
CID 87911895

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline?
The IUPAC name of N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline (CID 87910857) is N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline.
What is the SMILES notation for N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline?
The canonical SMILES for N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline is CCCCCCCCCCCCCCCCCCCCCCCCC#CC(/C=N/c1ccc(NC(C)C)cc1)=N\c1ccc(NC(C)C)cc1.
What is the InChIKey of N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline?
The InChIKey is FLNYBIZENXODBD-KLJMUHPMSA-N. The full InChI is InChI=1S/C46H74N4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-46(50-45-37-35-44(36-38-45)49-41(4)5)39-47-42-31-33-43(34-32-42)48-40(2)3/h31-41,48-49H,6-28H2,1-5H3/b47-39+,50-46+.
What are the key properties of N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline?
N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline has a molecular weight of 683.13 g/mol, XLogP of 14.80, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline is sourced from PubChem (CID 87910857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).