2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine

C58H54N2 — CID 175020300

IUPAC2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
SMILESCCc1cccc(CC)c1NC1=C(Nc2c(C(c3ccccc3)c3ccccc3)cc(C(C)(C)C)cc2C(c2ccccc2)c2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C58H54N2/c1-6-39-31-20-32-40(7-2)54(39)59-56-47-35-21-33-45-34-22-36-48(53(45)47)57(56)60-55-49(51(41-23-12-8-13-24-41)42-25-14-9-15-26-42)37-46(58(3,4)5)38-50(55)52(43-27-16-10-17-28-43)44-29-18-11-19-30-44/h8-38,51-52,59-60H,6-7H2,1-5H3
InChIKeyKTJSVLWYHSJENM-UHFFFAOYSA-N
MW779.08 g/mol
LogP14.99
Rot. Bonds12

About 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine

2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine (PubChem CID 175020300) has the molecular formula C58H54N2 and a molecular weight of 779.08 g/mol. Its IUPAC name is 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
PubChem CID175020300
Molecular FormulaC58H54N2
Molecular Weight779.08 g/mol
Exact Mass778.43
IUPAC Name2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
SMILESCCc1cccc(CC)c1NC1=C(Nc2c(C(c3ccccc3)c3ccccc3)cc(C(C)(C)C)cc2C(c2ccccc2)c2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C58H54N2/c1-6-39-31-20-32-40(7-2)54(39)59-56-47-35-21-33-45-34-22-36-48(53(45)47)57(56)60-55-49(51(41-23-12-8-13-24-41)42-25-14-9-15-26-42)37-46(58(3,4)5)38-50(55)52(43-27-16-10-17-28-43)44-29-18-11-19-30-44/h8-38,51-52,59-60H,6-7H2,1-5H3
InChIKeyKTJSVLWYHSJENM-UHFFFAOYSA-N
XLogP14.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 514.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine?
The IUPAC name of 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine (CID 175020300) is 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine.
What is the SMILES notation for 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine?
The canonical SMILES for 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine is CCc1cccc(CC)c1NC1=C(Nc2c(C(c3ccccc3)c3ccccc3)cc(C(C)(C)C)cc2C(c2ccccc2)c2ccccc2)c2cccc3cccc1c23.
What is the InChIKey of 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine?
The InChIKey is KTJSVLWYHSJENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N2/c1-6-39-31-20-32-40(7-2)54(39)59-56-47-35-21-33-45-34-22-36-48(53(45)47)57(56)60-55-49(51(41-23-12-8-13-24-41)42-25-14-9-15-26-42)37-46(58(3,4)5)38-50(55)52(43-27-16-10-17-28-43)44-29-18-11-19-30-44/h8-38,51-52,59-60H,6-7H2,1-5H3.
What are the key properties of 2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine?
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine has a molecular weight of 779.08 g/mol, XLogP of 14.99, 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-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine is sourced from PubChem (CID 175020300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).