1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine

C38H56N2 — CID 22045998

IUPAC1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
SMILESCCCCCCC#CC(/C=N/c1ccc(CCCC)c(CCCC)c1)=N\c1ccc(CCCC)c(CCCC)c1
InChIInChI=1S/C38H56N2/c1-6-11-16-17-18-19-24-38(40-37-28-26-33(21-13-8-3)35(30-37)23-15-10-5)31-39-36-27-25-32(20-12-7-2)34(29-36)22-14-9-4/h25-31H,6-18,20-23H2,1-5H3/b39-31+,40-38+
InChIKeyKVYFMGREVDNHNN-CQHNONCRSA-N
MW540.88 g/mol
LogP11.51
Rot. Bonds19

About 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine

1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine (PubChem CID 22045998) has the molecular formula C38H56N2 and a molecular weight of 540.88 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
PubChem CID22045998
Molecular FormulaC38H56N2
Molecular Weight540.88 g/mol
Exact Mass540.44
IUPAC Name1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
SMILESCCCCCCC#CC(/C=N/c1ccc(CCCC)c(CCCC)c1)=N\c1ccc(CCCC)c(CCCC)c1
InChIInChI=1S/C38H56N2/c1-6-11-16-17-18-19-24-38(40-37-28-26-33(21-13-8-3)35(30-37)23-15-10-5)31-39-36-27-25-32(20-12-7-2)34(29-36)22-14-9-4/h25-31H,6-18,20-23H2,1-5H3/b39-31+,40-38+
InChIKeyKVYFMGREVDNHNN-CQHNONCRSA-N
XLogP11.51
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 511.51
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'}

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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-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
CID 87912136
2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine
CID 21033427
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035
(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
CID 87911389
2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine
CID 87911816
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
N,N'-bis(3,4-dibutylphenyl)ethane-1,2-diimine;palladium
CID 87911382
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
CID 87910791

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine (CID 22045998) is 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine is CCCCCCC#CC(/C=N/c1ccc(CCCC)c(CCCC)c1)=N\c1ccc(CCCC)c(CCCC)c1.
What is the InChIKey of 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine?
The InChIKey is KVYFMGREVDNHNN-CQHNONCRSA-N. The full InChI is InChI=1S/C38H56N2/c1-6-11-16-17-18-19-24-38(40-37-28-26-33(21-13-8-3)35(30-37)23-15-10-5)31-39-36-27-25-32(20-12-7-2)34(29-36)22-14-9-4/h25-31H,6-18,20-23H2,1-5H3/b39-31+,40-38+.
What are the key properties of 1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine?
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine has a molecular weight of 540.88 g/mol, XLogP of 11.51, 19 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(3,4-dibutylphenyl)dec-3-yne-1,2-diimine is sourced from PubChem (CID 22045998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).