1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine

C34H40N2 — CID 87912136

IUPAC1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
SMILESCCCC#Cc1cccc(/N=C/C(C#CCCCCCCCC)=N/c2cccc(C#CCCC)c2)c1
InChIInChI=1S/C34H40N2/c1-4-7-10-11-12-13-14-17-24-34(36-33-26-19-23-31(28-33)21-16-9-6-3)29-35-32-25-18-22-30(27-32)20-15-8-5-2/h18-19,22-23,25-29H,4-14H2,1-3H3/b35-29+,36-34+
InChIKeyVIKVAHBHXFLWAF-GBGJXMMJSA-N
MW476.71 g/mol
LogP9.22
Rot. Bonds11

About 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine

1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine (PubChem CID 87912136) has the molecular formula C34H40N2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
PubChem CID87912136
Molecular FormulaC34H40N2
Molecular Weight476.71 g/mol
Exact Mass476.32
IUPAC Name1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
SMILESCCCC#Cc1cccc(/N=C/C(C#CCCCCCCCC)=N/c2cccc(C#CCCC)c2)c1
InChIInChI=1S/C34H40N2/c1-4-7-10-11-12-13-14-17-24-34(36-33-26-19-23-31(28-33)21-16-9-6-3)29-35-32-25-18-22-30(27-32)20-15-8-5-2/h18-19,22-23,25-29H,4-14H2,1-3H3/b35-29+,36-34+
InChIKeyVIKVAHBHXFLWAF-GBGJXMMJSA-N
XLogP9.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine 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

1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
CID 87875322
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
CID 87910610
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998
5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
CID 87911699
5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
CID 161465189
N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline
CID 87910857
1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
CID 173191439
1-bromo-3-non-1-ynylbenzene
CID 155367802
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
1-butyl-3-pent-1-ynylbenzene
CID 145057791

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine (CID 87912136) is 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine is CCCC#Cc1cccc(/N=C/C(C#CCCCCCCCC)=N/c2cccc(C#CCCC)c2)c1.
What is the InChIKey of 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine?
The InChIKey is VIKVAHBHXFLWAF-GBGJXMMJSA-N. The full InChI is InChI=1S/C34H40N2/c1-4-7-10-11-12-13-14-17-24-34(36-33-26-19-23-31(28-33)21-16-9-6-3)29-35-32-25-18-22-30(27-32)20-15-8-5-2/h18-19,22-23,25-29H,4-14H2,1-3H3/b35-29+,36-34+.
What are the key properties of 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine?
1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine has a molecular weight of 476.71 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine is sourced from PubChem (CID 87912136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).