9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium

C83H134N2O7Pd-2 — CID 87738694

IUPAC9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCCCCCC)=N/c1ccc(CCCC)c(CCCC)c1.Cc1cc([O-])c2c([O-])cc(CC(O)C(O)C(O)C(O)CO)cc2c1.[Pd]
InChIInChI=1S/C66H114N2.C17H22O7.Pd/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-52-66(68-64-56-54-60(48-16-10-4)62(58-64)50-18-12-6)65(51-45-43-22-20-14-8-2)67-63-55-53-59(47-15-9-3)61(57-63)49-17-11-5;1-8-2-10-4-9(5-12(20)15(10)11(19)3-8)6-13(21)16(23)17(24)14(22)7-18;/h46,52-58H,7-45,47-51H2,1-6H3;2-5,13-14,16-24H,6-7H2,1H3;/p-2/b52-46?,67-65+,68-66+;;
InChIKeyFAERKEUZENEHDZ-MXBQPZJLSA-L
MW1378.41 g/mol
LogP21.25
Rot. Bonds54

About 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium

9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium (PubChem CID 87738694) has the molecular formula C83H134N2O7Pd-2 and a molecular weight of 1378.41 g/mol. Its IUPAC name is 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium.

Molecular Properties

Compound Name9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium
PubChem CID87738694
Molecular FormulaC83H134N2O7Pd-2
Molecular Weight1378.41 g/mol
Exact Mass1376.92
IUPAC Name9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCCCCCC)=N/c1ccc(CCCC)c(CCCC)c1.Cc1cc([O-])c2c([O-])cc(CC(O)C(O)C(O)C(O)CO)cc2c1.[Pd]
InChIInChI=1S/C66H114N2.C17H22O7.Pd/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-52-66(68-64-56-54-60(48-16-10-4)62(58-64)50-18-12-6)65(51-45-43-22-20-14-8-2)67-63-55-53-59(47-15-9-3)61(57-63)49-17-11-5;1-8-2-10-4-9(5-12(20)15(10)11(19)3-8)6-13(21)16(23)17(24)14(22)7-18;/h46,52-58H,7-45,47-51H2,1-6H3;2-5,13-14,16-24H,6-7H2,1H3;/p-2/b52-46?,67-65+,68-66+;;
InChIKeyFAERKEUZENEHDZ-MXBQPZJLSA-L
XLogP21.25
TPSA171.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.41
LogP ≤ 521.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol
CID 87910702
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
(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)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
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(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium?
The IUPAC name of 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium (CID 87738694) is 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium.
What is the SMILES notation for 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium?
The canonical SMILES for 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium is CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCCCCCC)=N/c1ccc(CCCC)c(CCCC)c1.Cc1cc([O-])c2c([O-])cc(CC(O)C(O)C(O)C(O)CO)cc2c1.[Pd].
What is the InChIKey of 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium?
The InChIKey is FAERKEUZENEHDZ-MXBQPZJLSA-L. The full InChI is InChI=1S/C66H114N2.C17H22O7.Pd/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-52-66(68-64-56-54-60(48-16-10-4)62(58-64)50-18-12-6)65(51-45-43-22-20-14-8-2)67-63-55-53-59(47-15-9-3)61(57-63)49-17-11-5;1-8-2-10-4-9(5-12(20)15(10)11(19)3-8)6-13(21)16(23)17(24)14(22)7-18;/h46,52-58H,7-45,47-51H2,1-6H3;2-5,13-14,16-24H,6-7H2,1H3;/p-2/b52-46?,67-65+,68-66+;;.
What are the key properties of 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium?
9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium has a molecular weight of 1378.41 g/mol, XLogP of 21.25, 54 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium is sourced from PubChem (CID 87738694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).