(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine

C61H104N2 — CID 87911544

IUPAC(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCCCCCC)=N/c1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C61H104N2/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-35-41-47-61(63-59-51-49-55(43-37-16-10-4)57(53-59)45-39-18-12-6)60(46-40-34-22-20-14-8-2)62-58-50-48-54(42-36-15-9-3)56(52-58)44-38-17-11-5/h41,47-53H,7-40,42-46H2,1-6H3/b47-41+,62-60+,63-61+
InChIKeyLGFKTDZYUDMMRK-RZFDWXBASA-N
MW865.52 g/mol
LogP21.03
Rot. Bonds43

About (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine

(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine (PubChem CID 87911544) has the molecular formula C61H104N2 and a molecular weight of 865.52 g/mol. Its IUPAC name is (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine.

Molecular Properties

Compound Name(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
PubChem CID87911544
Molecular FormulaC61H104N2
Molecular Weight865.52 g/mol
Exact Mass864.82
IUPAC Name(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCCCCCC)=N/c1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C61H104N2/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-35-41-47-61(63-59-51-49-55(43-37-16-10-4)57(53-59)45-39-18-12-6)60(46-40-34-22-20-14-8-2)62-58-50-48-54(42-36-15-9-3)56(52-58)44-38-17-11-5/h41,47-53H,7-40,42-46H2,1-6H3/b47-41+,62-60+,63-61+
InChIKeyLGFKTDZYUDMMRK-RZFDWXBASA-N
XLogP21.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.52
LogP ≤ 521.03
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(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
CID 87911568
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
CID 87910916
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
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
CID 21033211
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819

Frequently Asked Questions

What is the IUPAC name of (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine?
The IUPAC name of (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine (CID 87911544) is (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine.
What is the SMILES notation for (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine?
The canonical SMILES for (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine is CCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCCCCCC)=N/c1ccc(CCCCC)c(CCCCC)c1.
What is the InChIKey of (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine?
The InChIKey is LGFKTDZYUDMMRK-RZFDWXBASA-N. The full InChI is InChI=1S/C61H104N2/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-35-41-47-61(63-59-51-49-55(43-37-16-10-4)57(53-59)45-39-18-12-6)60(46-40-34-22-20-14-8-2)62-58-50-48-54(42-36-15-9-3)56(52-58)44-38-17-11-5/h41,47-53H,7-40,42-46H2,1-6H3/b47-41+,62-60+,63-61+.
What are the key properties of (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine?
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine has a molecular weight of 865.52 g/mol, XLogP of 21.03, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine is sourced from PubChem (CID 87911544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).