3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine

C58H55ClN2O2 — CID 171429946

IUPAC3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(N(c3cccc(-c4cc5ccccc5o4)c3)c3cccc(-c4cc5ccccc5o4)c3)c2Cl)cc1
InChIInChI=1S/C58H55ClN2O2/c1-56(2,3)42-24-28-45(29-25-42)60(46-30-26-43(27-31-46)57(4,5)6)49-36-44(58(7,8)9)37-50(55(49)59)61(47-20-14-18-38(32-47)53-34-40-16-10-12-22-51(40)62-53)48-21-15-19-39(33-48)54-35-41-17-11-13-23-52(41)63-54/h10-37H,1-9H3
InChIKeyAODBRNBBQCKQEB-UHFFFAOYSA-N
MW847.54 g/mol
LogP18.00
Rot. Bonds8

About 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine

3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine (PubChem CID 171429946) has the molecular formula C58H55ClN2O2 and a molecular weight of 847.54 g/mol. Its IUPAC name is 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
PubChem CID171429946
Molecular FormulaC58H55ClN2O2
Molecular Weight847.54 g/mol
Exact Mass846.40
IUPAC Name3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(N(c3cccc(-c4cc5ccccc5o4)c3)c3cccc(-c4cc5ccccc5o4)c3)c2Cl)cc1
InChIInChI=1S/C58H55ClN2O2/c1-56(2,3)42-24-28-45(29-25-42)60(46-30-26-43(27-31-46)57(4,5)6)49-36-44(58(7,8)9)37-50(55(49)59)61(47-20-14-18-38(32-47)53-34-40-16-10-12-22-51(40)62-53)48-21-15-19-39(33-48)54-35-41-17-11-13-23-52(41)63-54/h10-37H,1-9H3
InChIKeyAODBRNBBQCKQEB-UHFFFAOYSA-N
XLogP18.00
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.54
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine
CID 171422667
3-N-[2-(1-benzofuran-2-yl)-4-tert-butylphenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429935
1-N-[3-(1-benzofuran-2-yl)phenyl]-3-N-(5-tert-butyl-1-benzofuran-2-yl)-3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171604771
3-(1-benzofuran-2-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 170398679
3-(1-benzofuran-2-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170398602
6-(1-benzofuran-2-yl)-N-(4-tert-butylphenyl)-N-(4-methylphenyl)naphthalen-2-amine
CID 171422549
N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170399541
4-[3-(1-benzofuran-2-yl)phenyl]-N-phenyl-N-(3-phenylphenyl)naphthalen-1-amine
CID 170400798
N-[3-(1-benzofuran-2-yl)phenyl]-3,5-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170398609
N-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-2-amine
CID 170398533
N-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphthalen-1-amine
CID 170398640
N-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenylaniline
CID 170398637

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine (CID 171429946) is 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(N(c3cccc(-c4cc5ccccc5o4)c3)c3cccc(-c4cc5ccccc5o4)c3)c2Cl)cc1.
What is the InChIKey of 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
The InChIKey is AODBRNBBQCKQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55ClN2O2/c1-56(2,3)42-24-28-45(29-25-42)60(46-30-26-43(27-31-46)57(4,5)6)49-36-44(58(7,8)9)37-50(55(49)59)61(47-20-14-18-38(32-47)53-34-40-16-10-12-22-51(40)62-53)48-21-15-19-39(33-48)54-35-41-17-11-13-23-52(41)63-54/h10-37H,1-9H3.
What are the key properties of 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine has a molecular weight of 847.54 g/mol, XLogP of 18.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine is sourced from PubChem (CID 171429946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).