1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine

C48H48N2 — CID 11571495

IUPAC1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
SMILESCc1cc(C)c(C(C)c2cc(C)ccc2/N=C2C(=N/c3ccc(C)cc3C(C)c3c(C)cc(C)cc3C)/c3cccc4cccc/2c34)c(C)c1
InChIInChI=1S/C48H48N2/c1-27-17-19-42(40(25-27)35(9)44-31(5)21-29(3)22-32(44)6)49-47-38-15-11-13-37-14-12-16-39(46(37)38)48(47)50-43-20-18-28(2)26-41(43)36(10)45-33(7)23-30(4)24-34(45)8/h11-26,35-36H,1-10H3/b49-47+,50-48+
InChIKeyVMCFZAAVXNDDBK-RYZURTRPSA-N
MW652.93 g/mol
LogP12.87
Rot. Bonds6

About 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine

1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine (PubChem CID 11571495) has the molecular formula C48H48N2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
PubChem CID11571495
Molecular FormulaC48H48N2
Molecular Weight652.93 g/mol
Exact Mass652.38
IUPAC Name1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
SMILESCc1cc(C)c(C(C)c2cc(C)ccc2/N=C2C(=N/c3ccc(C)cc3C(C)c3c(C)cc(C)cc3C)/c3cccc4cccc/2c34)c(C)c1
InChIInChI=1S/C48H48N2/c1-27-17-19-42(40(25-27)35(9)44-31(5)21-29(3)22-32(44)6)49-47-38-15-11-13-37-14-12-16-39(46(37)38)48(47)50-43-20-18-28(2)26-41(43)36(10)45-33(7)23-30(4)24-34(45)8/h11-26,35-36H,1-10H3/b49-47+,50-48+
InChIKeyVMCFZAAVXNDDBK-RYZURTRPSA-N
XLogP12.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 512.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine (CID 11571495) is 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine is Cc1cc(C)c(C(C)c2cc(C)ccc2/N=C2C(=N/c3ccc(C)cc3C(C)c3c(C)cc(C)cc3C)/c3cccc4cccc/2c34)c(C)c1.
What is the InChIKey of 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine?
The InChIKey is VMCFZAAVXNDDBK-RYZURTRPSA-N. The full InChI is InChI=1S/C48H48N2/c1-27-17-19-42(40(25-27)35(9)44-31(5)21-29(3)22-32(44)6)49-47-38-15-11-13-37-14-12-16-39(46(37)38)48(47)50-43-20-18-28(2)26-41(43)36(10)45-33(7)23-30(4)24-34(45)8/h11-26,35-36H,1-10H3/b49-47+,50-48+.
What are the key properties of 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine?
1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine has a molecular weight of 652.93 g/mol, XLogP of 12.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 11571495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).