5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine

C43H70N2 — CID 21033594

IUPAC5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
SMILESCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C43H70N2/c1-7-13-19-24-36-30-37(25-20-14-8-2)33-40(32-36)44-42(28-18-12-6)43(29-23-17-11-5)45-41-34-38(26-21-15-9-3)31-39(35-41)27-22-16-10-4/h30-35H,7-29H2,1-6H3/b44-42+,45-43+
InChIKeyNPNAPKZGJODEPG-NIOMPGPNSA-N
MW615.05 g/mol
LogP14.23
Rot. Bonds26

About 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine

5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine (PubChem CID 21033594) has the molecular formula C43H70N2 and a molecular weight of 615.05 g/mol. Its IUPAC name is 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
PubChem CID21033594
Molecular FormulaC43H70N2
Molecular Weight615.05 g/mol
Exact Mass614.55
IUPAC Name5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
SMILESCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C43H70N2/c1-7-13-19-24-36-30-37(25-20-14-8-2)33-40(32-36)44-42(28-18-12-6)43(29-23-17-11-5)45-41-34-38(26-21-15-9-3)31-39(35-41)27-22-16-10-4/h30-35H,7-29H2,1-6H3/b44-42+,45-43+
InChIKeyNPNAPKZGJODEPG-NIOMPGPNSA-N
XLogP14.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 514.23
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

9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
6-N-(3,5-dipropylphenyl)-5-N-phenyldecane-5,6-diimine
CID 87911478
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
CID 158089514

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine (CID 21033594) is 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine is CCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.
What is the InChIKey of 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine?
The InChIKey is NPNAPKZGJODEPG-NIOMPGPNSA-N. The full InChI is InChI=1S/C43H70N2/c1-7-13-19-24-36-30-37(25-20-14-8-2)33-40(32-36)44-42(28-18-12-6)43(29-23-17-11-5)45-41-34-38(26-21-15-9-3)31-39(35-41)27-22-16-10-4/h30-35H,7-29H2,1-6H3/b44-42+,45-43+.
What are the key properties of 5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine?
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine has a molecular weight of 615.05 g/mol, XLogP of 14.23, 26 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(3,5-dipentylphenyl)undecane-5,6-diimine is sourced from PubChem (CID 21033594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).