2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine

C57H54N2 — CID 141261142

IUPAC2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(NC2c3cccc4cccc(c34)C2Nc2c(C(C)C)cccc2C(C)C)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C57H54N2/c1-37(2)45-31-20-32-46(38(3)4)54(45)58-56-47-33-18-29-44-30-19-34-48(53(44)47)57(56)59-55-49(51(40-21-10-6-11-22-40)41-23-12-7-13-24-41)35-39(5)36-50(55)52(42-25-14-8-15-26-42)43-27-16-9-17-28-43/h6-38,51-52,56-59H,1-5H3
InChIKeySWMXMNOFYIYTSL-UHFFFAOYSA-N
MW767.07 g/mol
LogP15.08
Rot. Bonds12

About 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine

2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine (PubChem CID 141261142) has the molecular formula C57H54N2 and a molecular weight of 767.07 g/mol. Its IUPAC name is 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
PubChem CID141261142
Molecular FormulaC57H54N2
Molecular Weight767.07 g/mol
Exact Mass766.43
IUPAC Name2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(NC2c3cccc4cccc(c34)C2Nc2c(C(C)C)cccc2C(C)C)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C57H54N2/c1-37(2)45-31-20-32-46(38(3)4)54(45)58-56-47-33-18-29-44-30-19-34-48(53(44)47)57(56)59-55-49(51(40-21-10-6-11-22-40)41-23-12-7-13-24-41)35-39(5)36-50(55)52(42-25-14-8-15-26-42)43-27-16-9-17-28-43/h6-38,51-52,56-59H,1-5H3
InChIKeySWMXMNOFYIYTSL-UHFFFAOYSA-N
XLogP15.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.07
LogP ≤ 515.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2,6-dimethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261148
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2,6-diethyl-4-methylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261138
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
CID 5254671
2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
CID 141477277
2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
CID 141261143
2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 169086609
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
N-benzhydryl-2,6-di(propan-2-yl)aniline
CID 100979408
1-[phenyl-(4-propan-2-ylphenyl)methyl]naphthalene
CID 140715231
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diamine
CID 175021403
trans-(1S,2S)-2-[4-methyl-2,6-di(propan-2-yl)anilino]cyclopentan-1-ol
CID 58637113

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
The IUPAC name of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine (CID 141261142) is 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine.
What is the SMILES notation for 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
The canonical SMILES for 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine is Cc1cc(C(c2ccccc2)c2ccccc2)c(NC2c3cccc4cccc(c34)C2Nc2c(C(C)C)cccc2C(C)C)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
The InChIKey is SWMXMNOFYIYTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N2/c1-37(2)45-31-20-32-46(38(3)4)54(45)58-56-47-33-18-29-44-30-19-34-48(53(44)47)57(56)59-55-49(51(40-21-10-6-11-22-40)41-23-12-7-13-24-41)35-39(5)36-50(55)52(42-25-14-8-15-26-42)43-27-16-9-17-28-43/h6-38,51-52,56-59H,1-5H3.
What are the key properties of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine has a molecular weight of 767.07 g/mol, XLogP of 15.08, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine is sourced from PubChem (CID 141261142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).