7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine

C54H92N2 — CID 87911926

IUPAC7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1
InChIInChI=1S/C54H92N2/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-40-54(56-52-44-42-48(36-10-4)50(46-52)38-12-6)53(39-33-16-14-8-2)55-51-43-41-47(35-9-3)49(45-51)37-11-5/h41-46H,7-40H2,1-6H3/b55-53+,56-54+
InChIKeySOBXXWWHLWIWDN-DSZBTAPASA-N
MW769.34 g/mol
LogP18.52
Rot. Bonds37

About 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine

7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine (PubChem CID 87911926) has the molecular formula C54H92N2 and a molecular weight of 769.34 g/mol. Its IUPAC name is 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine.

Molecular Properties

Compound Name7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
PubChem CID87911926
Molecular FormulaC54H92N2
Molecular Weight769.34 g/mol
Exact Mass768.73
IUPAC Name7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1
InChIInChI=1S/C54H92N2/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-40-54(56-52-44-42-48(36-10-4)50(46-52)38-12-6)53(39-33-16-14-8-2)55-51-43-41-47(35-9-3)49(45-51)37-11-5/h41-46H,7-40H2,1-6H3/b55-53+,56-54+
InChIKeySOBXXWWHLWIWDN-DSZBTAPASA-N
XLogP18.52
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.34
LogP ≤ 518.52
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'}

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Related Compounds

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
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213

Frequently Asked Questions

What is the IUPAC name of 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine?
The IUPAC name of 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine (CID 87911926) is 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine.
What is the SMILES notation for 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine?
The canonical SMILES for 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine is CCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1.
What is the InChIKey of 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine?
The InChIKey is SOBXXWWHLWIWDN-DSZBTAPASA-N. The full InChI is InChI=1S/C54H92N2/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-40-54(56-52-44-42-48(36-10-4)50(46-52)38-12-6)53(39-33-16-14-8-2)55-51-43-41-47(35-9-3)49(45-51)37-11-5/h41-46H,7-40H2,1-6H3/b55-53+,56-54+.
What are the key properties of 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine?
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine has a molecular weight of 769.34 g/mol, XLogP of 18.52, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine is sourced from PubChem (CID 87911926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).