2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine

C42H64N2 — CID 87911816

IUPAC2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine
SMILESCCCCCCCCCCCCCC#CC(=N\c1ccc(CCC)c(CCC)c1)/C(C)=N/c1ccc(CCC)c(CCC)c1
InChIInChI=1S/C42H64N2/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-28-42(44-41-32-30-37(25-9-3)39(34-41)27-11-5)35(6)43-40-31-29-36(24-8-2)38(33-40)26-10-4/h29-34H,7-22,24-27H2,1-6H3/b43-35+,44-42+
InChIKeyVCRAFYFIYGQUKF-VLZHMIOZSA-N
MW596.99 g/mol
LogP13.07
Rot. Bonds22

About 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine

2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine (PubChem CID 87911816) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine
PubChem CID87911816
Molecular FormulaC42H64N2
Molecular Weight596.99 g/mol
Exact Mass596.51
IUPAC Name2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine
SMILESCCCCCCCCCCCCCC#CC(=N\c1ccc(CCC)c(CCC)c1)/C(C)=N/c1ccc(CCC)c(CCC)c1
InChIInChI=1S/C42H64N2/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-28-42(44-41-32-30-37(25-9-3)39(34-41)27-11-5)35(6)43-40-31-29-36(24-8-2)38(33-40)26-10-4/h29-34H,7-22,24-27H2,1-6H3/b43-35+,44-42+
InChIKeyVCRAFYFIYGQUKF-VLZHMIOZSA-N
XLogP13.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 513.07
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

2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine
CID 21033427
21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel
CID 87910563
(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
CID 87911389
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)
CID 173149104
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine (CID 87911816) is 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine is CCCCCCCCCCCCCC#CC(=N\c1ccc(CCC)c(CCC)c1)/C(C)=N/c1ccc(CCC)c(CCC)c1.
What is the InChIKey of 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine?
The InChIKey is VCRAFYFIYGQUKF-VLZHMIOZSA-N. The full InChI is InChI=1S/C42H64N2/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-28-42(44-41-32-30-37(25-9-3)39(34-41)27-11-5)35(6)43-40-31-29-36(24-8-2)38(33-40)26-10-4/h29-34H,7-22,24-27H2,1-6H3/b43-35+,44-42+.
What are the key properties of 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine?
2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine has a molecular weight of 596.99 g/mol, XLogP of 13.07, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine is sourced from PubChem (CID 87911816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).