3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine

C57H64N2O — CID 167390714

About 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine

3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine (PubChem CID 167390714) has the molecular formula C57H64N2O and a molecular weight of 793.15 g/mol. Its IUPAC name is 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
• PubChem CID: 167390714
• Molecular Formula: C57H64N2O
• Molecular Weight: 793.15 g/mol
• Exact Mass: 792.50
• IUPAC Name: 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
• SMILES: Cc1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc(N(c2cccc(C(C)(C)C)c2)c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C57H64N2O/c1-37-31-42(34-43(32-37)59(39-18-15-17-38(33-39)53(2,3)4)50-21-16-20-45-44-19-13-14-22-51(44)60-52(45)50)58(40-23-25-46-48(35-40)56(9,10)29-27-54(46,5)6)41-24-26-47-49(36-41)57(11,12)30-28-55(47,7)8/h13-26,31-36H,27-30H2,1-12H3
• InChIKey: LADCHUPAFICLFU-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.15
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine (CID 167390714) is 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine is Cc1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc(N(c2cccc(C(C)(C)C)c2)c2cccc3c2oc2ccccc23)c1.

What is the InChIKey of 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?

The InChIKey is LADCHUPAFICLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64N2O/c1-37-31-42(34-43(32-37)59(39-18-15-17-38(33-39)53(2,3)4)50-21-16-20-45-44-19-13-14-22-51(44)60-52(45)50)58(40-23-25-46-48(35-40)56(9,10)29-27-54(46,5)6)41-24-26-47-49(36-41)57(11,12)30-28-55(47,7)8/h13-26,31-36H,27-30H2,1-12H3.

What are the key properties of 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?

3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine has a molecular weight of 793.15 g/mol, XLogP of 16.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 167390714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).