5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine

C33H42N2 — CID 161465189

IUPAC5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
SMILESCCCC#Cc1cccc(/N=C(CCCC)/C(CCCCC)=N/c2cccc(C#CCCC)c2)c1
InChIInChI=1S/C33H42N2/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-12-8-4)33(25-15-11-7-3)35-31-23-17-21-29(27-31)19-14-10-6-2/h16-17,20-23,26-27H,5-12,15,24-25H2,1-4H3/b34-32+,35-33+
InChIKeySVAOVBINLVMKMM-XUXOKTBYSA-N
MW466.71 g/mol
LogP9.61
Rot. Bonds12

About 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine

5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine (PubChem CID 161465189) has the molecular formula C33H42N2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
PubChem CID161465189
Molecular FormulaC33H42N2
Molecular Weight466.71 g/mol
Exact Mass466.33
IUPAC Name5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
SMILESCCCC#Cc1cccc(/N=C(CCCC)/C(CCCCC)=N/c2cccc(C#CCCC)c2)c1
InChIInChI=1S/C33H42N2/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-12-8-4)33(25-15-11-7-3)35-31-23-17-21-29(27-31)19-14-10-6-2/h16-17,20-23,26-27H,5-12,15,24-25H2,1-4H3/b34-32+,35-33+
InChIKeySVAOVBINLVMKMM-XUXOKTBYSA-N
XLogP9.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
CID 87911699
5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
CID 87911895
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
CID 87910610
1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
CID 87912136
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
CID 87875322
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine (CID 161465189) is 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine is CCCC#Cc1cccc(/N=C(CCCC)/C(CCCCC)=N/c2cccc(C#CCCC)c2)c1.
What is the InChIKey of 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine?
The InChIKey is SVAOVBINLVMKMM-XUXOKTBYSA-N. The full InChI is InChI=1S/C33H42N2/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-12-8-4)33(25-15-11-7-3)35-31-23-17-21-29(27-31)19-14-10-6-2/h16-17,20-23,26-27H,5-12,15,24-25H2,1-4H3/b34-32+,35-33+.
What are the key properties of 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine?
5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine has a molecular weight of 466.71 g/mol, XLogP of 9.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine is sourced from PubChem (CID 161465189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).