5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine

C68H120N2 — CID 87910659

IUPAC5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(CCCC)/C(CCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C68H120N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-63-55-59-65(60-56-63)69-67(53-11-7-3)68(54-12-8-4)70-66-61-57-64(58-62-66)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h55-62H,5-54H2,1-4H3/b69-67+,70-68+
InChIKeyMZDMZJGRQZOFNG-CFNSWOJGSA-N
MW965.72 g/mol
LogP24.42
Rot. Bonds53

About 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine

5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine (PubChem CID 87910659) has the molecular formula C68H120N2 and a molecular weight of 965.72 g/mol. Its IUPAC name is 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
PubChem CID87910659
Molecular FormulaC68H120N2
Molecular Weight965.72 g/mol
Exact Mass964.95
IUPAC Name5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(CCCC)/C(CCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C68H120N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-63-55-59-65(60-56-63)69-67(53-11-7-3)68(54-12-8-4)70-66-61-57-64(58-62-66)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h55-62H,5-54H2,1-4H3/b69-67+,70-68+
InChIKeyMZDMZJGRQZOFNG-CFNSWOJGSA-N
XLogP24.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds53
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.72
LogP ≤ 524.42
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

3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
CID 87912567
2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
CID 21033913
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
CID 87910715
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
CID 87910714
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine (CID 87910659) is 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(CCCC)/C(CCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine?
The InChIKey is MZDMZJGRQZOFNG-CFNSWOJGSA-N. The full InChI is InChI=1S/C68H120N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-63-55-59-65(60-56-63)69-67(53-11-7-3)68(54-12-8-4)70-66-61-57-64(58-62-66)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h55-62H,5-54H2,1-4H3/b69-67+,70-68+.
What are the key properties of 5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine?
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine has a molecular weight of 965.72 g/mol, XLogP of 24.42, 53 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(4-tricosylphenyl)decane-5,6-diimine is sourced from PubChem (CID 87910659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).