9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine

C53H84N2 — CID 91359158

IUPAC9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine
SMILESCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(C=CCCCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C53H84N2/c1-7-13-19-21-23-24-25-27-33-39-53(55-51-44-48(36-30-17-11-5)41-49(45-51)37-31-18-12-6)52(38-32-26-22-20-14-8-2)54-50-42-46(34-28-15-9-3)40-47(43-50)35-29-16-10-4/h33,39-45H,7-31,34-37H2,1-6H3/b39-33?,54-52+,55-53+
InChIKeyLBNIGUOUNSAZFO-ZHJINWAISA-N
MW749.27 g/mol
LogP17.13
Rot. Bonds32

About 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine

9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine (PubChem CID 91359158) has the molecular formula C53H84N2 and a molecular weight of 749.27 g/mol. Its IUPAC name is 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine.

Molecular Properties

Compound Name9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine
PubChem CID91359158
Molecular FormulaC53H84N2
Molecular Weight749.27 g/mol
Exact Mass748.66
IUPAC Name9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine
SMILESCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(C=CCCCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C53H84N2/c1-7-13-19-21-23-24-25-27-33-39-53(55-51-44-48(36-30-17-11-5)41-49(45-51)37-31-18-12-6)52(38-32-26-22-20-14-8-2)54-50-42-46(34-28-15-9-3)40-47(43-50)35-29-16-10-4/h33,39-45H,7-31,34-37H2,1-6H3/b39-33?,54-52+,55-53+
InChIKeyLBNIGUOUNSAZFO-ZHJINWAISA-N
XLogP17.13
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.27
LogP ≤ 517.13
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

(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
CID 87911389
21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel
CID 87910563
(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium
CID 87912507
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
CID 87911956
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine?
The IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine (CID 91359158) is 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine.
What is the SMILES notation for 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine?
The canonical SMILES for 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine is CCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(C=CCCCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.
What is the InChIKey of 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine?
The InChIKey is LBNIGUOUNSAZFO-ZHJINWAISA-N. The full InChI is InChI=1S/C53H84N2/c1-7-13-19-21-23-24-25-27-33-39-53(55-51-44-48(36-30-17-11-5)41-49(45-51)37-31-18-12-6)52(38-32-26-22-20-14-8-2)54-50-42-46(34-28-15-9-3)40-47(43-50)35-29-16-10-4/h33,39-45H,7-31,34-37H2,1-6H3/b39-33?,54-52+,55-53+.
What are the key properties of 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine?
9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine has a molecular weight of 749.27 g/mol, XLogP of 17.13, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine is sourced from PubChem (CID 91359158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).