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

C71H62N2 — CID 139142477

IUPAC2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine
SMILESC/C(C/C(C)=N/c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1)=N\c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C71H62N2/c1-50-45-62(66(54-29-13-5-14-30-54)55-31-15-6-16-32-55)70(63(46-50)67(56-33-17-7-18-34-56)57-35-19-8-20-36-57)72-52(3)49-53(4)73-71-64(68(58-37-21-9-22-38-58)59-39-23-10-24-40-59)47-51(2)48-65(71)69(60-41-25-11-26-42-60)61-43-27-12-28-44-61/h5-48,66-69H,49H2,1-4H3/b72-52+,73-53+
InChIKeyQUOJOZAEUPJFIA-AUNLUKLFSA-N
MW943.29 g/mol
LogP18.30
Rot. Bonds16

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

2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine (PubChem CID 139142477) has the molecular formula C71H62N2 and a molecular weight of 943.29 g/mol. Its IUPAC name is 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine.

Molecular Properties

Compound Name2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine
PubChem CID139142477
Molecular FormulaC71H62N2
Molecular Weight943.29 g/mol
Exact Mass942.49
IUPAC Name2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine
SMILESC/C(C/C(C)=N/c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1)=N\c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C71H62N2/c1-50-45-62(66(54-29-13-5-14-30-54)55-31-15-6-16-32-55)70(63(46-50)67(56-33-17-7-18-34-56)57-35-19-8-20-36-57)72-52(3)49-53(4)73-71-64(68(58-37-21-9-22-38-58)59-39-23-10-24-40-59)47-51(2)48-65(71)69(60-41-25-11-26-42-60)61-43-27-12-28-44-61/h5-48,66-69H,49H2,1-4H3/b72-52+,73-53+
InChIKeyQUOJOZAEUPJFIA-AUNLUKLFSA-N
XLogP18.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.29
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine?
The IUPAC name of 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine (CID 139142477) is 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine.
What is the SMILES notation for 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine?
The canonical SMILES for 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine is C/C(C/C(C)=N/c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1)=N\c1c(C(c2ccccc2)c2ccccc2)cc(C)cc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine?
The InChIKey is QUOJOZAEUPJFIA-AUNLUKLFSA-N. The full InChI is InChI=1S/C71H62N2/c1-50-45-62(66(54-29-13-5-14-30-54)55-31-15-6-16-32-55)70(63(46-50)67(56-33-17-7-18-34-56)57-35-19-8-20-36-57)72-52(3)49-53(4)73-71-64(68(58-37-21-9-22-38-58)59-39-23-10-24-40-59)47-51(2)48-65(71)69(60-41-25-11-26-42-60)61-43-27-12-28-44-61/h5-48,66-69H,49H2,1-4H3/b72-52+,73-53+.
What are the key properties of 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine?
2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine has a molecular weight of 943.29 g/mol, XLogP of 18.30, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine is sourced from PubChem (CID 139142477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).