3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol

C49H69BrN2O2 — CID 87910748

IUPAC3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol
SMILESCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CC)=N/c1ccc(CCCC)c(CCCC)c1.Cc1cccc2c(O)c(O)cc(Br)c12
InChIInChI=1S/C38H60N2.C11H9BrO2/c1-7-13-18-19-24-38(40-36-28-26-32(21-15-9-3)34(30-36)23-17-11-5)37(12-6)39-35-27-25-31(20-14-8-2)33(29-35)22-16-10-4;1-6-3-2-4-7-10(6)8(12)5-9(13)11(7)14/h25-30H,7-24H2,1-6H3;2-5,13-14H,1H3/b39-37+,40-38+;
InChIKeyHKTKVCLNKSGIRE-IJKDMPGWSA-N
MW798.01 g/mol
LogP15.60
Rot. Bonds21

About 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol

3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol (PubChem CID 87910748) has the molecular formula C49H69BrN2O2 and a molecular weight of 798.01 g/mol. Its IUPAC name is 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol.

Molecular Properties

Compound Name3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol
PubChem CID87910748
Molecular FormulaC49H69BrN2O2
Molecular Weight798.01 g/mol
Exact Mass796.45
IUPAC Name3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol
SMILESCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CC)=N/c1ccc(CCCC)c(CCCC)c1.Cc1cccc2c(O)c(O)cc(Br)c12
InChIInChI=1S/C38H60N2.C11H9BrO2/c1-7-13-18-19-24-38(40-36-28-26-32(21-15-9-3)34(30-36)23-17-11-5)37(12-6)39-35-27-25-31(20-14-8-2)33(29-35)22-16-10-4;1-6-3-2-4-7-10(6)8(12)5-9(13)11(7)14/h25-30H,7-24H2,1-6H3;2-5,13-14H,1H3/b39-37+,40-38+;
InChIKeyHKTKVCLNKSGIRE-IJKDMPGWSA-N
XLogP15.60
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.01
LogP ≤ 515.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
CID 87739781
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol?
The IUPAC name of 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol (CID 87910748) is 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol.
What is the SMILES notation for 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol?
The canonical SMILES for 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol is CCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CC)=N/c1ccc(CCCC)c(CCCC)c1.Cc1cccc2c(O)c(O)cc(Br)c12.
What is the InChIKey of 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol?
The InChIKey is HKTKVCLNKSGIRE-IJKDMPGWSA-N. The full InChI is InChI=1S/C38H60N2.C11H9BrO2/c1-7-13-18-19-24-38(40-36-28-26-32(21-15-9-3)34(30-36)23-17-11-5)37(12-6)39-35-27-25-31(20-14-8-2)33(29-35)22-16-10-4;1-6-3-2-4-7-10(6)8(12)5-9(13)11(7)14/h25-30H,7-24H2,1-6H3;2-5,13-14H,1H3/b39-37+,40-38+;.
What are the key properties of 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol?
3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol has a molecular weight of 798.01 g/mol, XLogP of 15.60, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol is sourced from PubChem (CID 87910748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).