2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine

C70H60N2 — CID 102436857

IUPAC2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine
SMILESCC(=N\c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1)/C(C)=N/c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H60N2/c1-49-45-61(65(53-29-13-5-14-30-53)54-31-15-6-16-32-54)69(62(46-49)66(55-33-17-7-18-34-55)56-35-19-8-20-36-56)71-51(3)52(4)72-70-63(67(57-37-21-9-22-38-57)58-39-23-10-24-40-58)47-50(2)48-64(70)68(59-41-25-11-26-42-59)60-43-27-12-28-44-60/h5-48,65-68H,1-4H3/b71-51+,72-52+
InChIKeyQEBSPEXYVNSBCE-IJSCTWGVSA-N
MW929.26 g/mol
LogP17.91
Rot. Bonds15

About 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine

2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine (PubChem CID 102436857) has the molecular formula C70H60N2 and a molecular weight of 929.26 g/mol. Its IUPAC name is 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine
PubChem CID102436857
Molecular FormulaC70H60N2
Molecular Weight929.26 g/mol
Exact Mass928.48
IUPAC Name2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine
SMILESCC(=N\c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1)/C(C)=N/c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H60N2/c1-49-45-61(65(53-29-13-5-14-30-53)54-31-15-6-16-32-54)69(62(46-49)66(55-33-17-7-18-34-55)56-35-19-8-20-36-56)71-51(3)52(4)72-70-63(67(57-37-21-9-22-38-57)58-39-23-10-24-40-58)47-50(2)48-64(70)68(59-41-25-11-26-42-59)60-43-27-12-28-44-60/h5-48,65-68H,1-4H3/b71-51+,72-52+
InChIKeyQEBSPEXYVNSBCE-IJSCTWGVSA-N
XLogP17.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.26
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine (CID 102436857) is 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine is CC(=N\c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1)/C(C)=N/c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine?
The InChIKey is QEBSPEXYVNSBCE-IJSCTWGVSA-N. The full InChI is InChI=1S/C70H60N2/c1-49-45-61(65(53-29-13-5-14-30-53)54-31-15-6-16-32-54)69(62(46-49)66(55-33-17-7-18-34-55)56-35-19-8-20-36-56)71-51(3)52(4)72-70-63(67(57-37-21-9-22-38-57)58-39-23-10-24-40-58)47-50(2)48-64(70)68(59-41-25-11-26-42-59)60-43-27-12-28-44-60/h5-48,65-68H,1-4H3/b71-51+,72-52+.
What are the key properties of 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine?
2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine has a molecular weight of 929.26 g/mol, XLogP of 17.91, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine is sourced from PubChem (CID 102436857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).