1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine

C78H60N2 — CID 146675078

IUPAC1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(/N=C2C(=N/c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)/c3cccc4cccc/2c34)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C78H60N2/c1-53-49-66(70(55-29-11-3-12-30-55)56-31-13-4-14-32-56)75(67(50-53)71(57-33-15-5-16-34-57)58-35-17-6-18-36-58)79-77-64-47-27-45-63-46-28-48-65(74(63)64)78(77)80-76-68(72(59-37-19-7-20-38-59)60-39-21-8-22-40-60)51-54(2)52-69(76)73(61-41-23-9-24-42-61)62-43-25-10-26-44-62/h3-52,70-73H,1-2H3/b79-77+,80-78+
InChIKeyIEPDFOVNWPTCOD-UAILKWJZSA-N
MW1025.35 g/mol
LogP19.43
Rot. Bonds14

About 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine

1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine (PubChem CID 146675078) has the molecular formula C78H60N2 and a molecular weight of 1025.35 g/mol. Its IUPAC name is 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine
PubChem CID146675078
Molecular FormulaC78H60N2
Molecular Weight1025.35 g/mol
Exact Mass1024.48
IUPAC Name1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(/N=C2C(=N/c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)/c3cccc4cccc/2c34)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C78H60N2/c1-53-49-66(70(55-29-11-3-12-30-55)56-31-13-4-14-32-56)75(67(50-53)71(57-33-15-5-16-34-57)58-35-17-6-18-36-58)79-77-64-47-27-45-63-46-28-48-65(74(63)64)78(77)80-76-68(72(59-37-19-7-20-38-59)60-39-21-8-22-40-60)51-54(2)52-69(76)73(61-41-23-9-24-42-61)62-43-25-10-26-44-62/h3-52,70-73H,1-2H3/b79-77+,80-78+
InChIKeyIEPDFOVNWPTCOD-UAILKWJZSA-N
XLogP19.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.35
LogP ≤ 519.43
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 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine (CID 146675078) is 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine is Cc1cc(C(c2ccccc2)c2ccccc2)c(/N=C2C(=N/c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)/c3cccc4cccc/2c34)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is IEPDFOVNWPTCOD-UAILKWJZSA-N. The full InChI is InChI=1S/C78H60N2/c1-53-49-66(70(55-29-11-3-12-30-55)56-31-13-4-14-32-56)75(67(50-53)71(57-33-15-5-16-34-57)58-35-17-6-18-36-58)79-77-64-47-27-45-63-46-28-48-65(74(63)64)78(77)80-76-68(72(59-37-19-7-20-38-59)60-39-21-8-22-40-60)51-54(2)52-69(76)73(61-41-23-9-24-42-61)62-43-25-10-26-44-62/h3-52,70-73H,1-2H3/b79-77+,80-78+.
What are the key properties of 1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine?
1-N,2-N-bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 1025.35 g/mol, XLogP of 19.43, 14 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(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 146675078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).