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

C55H61ClN2O — CID 171429935

IUPAC3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2cc3ccccc3o2)c1
InChIInChI=1S/C55H61ClN2O/c1-36-32-47(57(42-25-18-38(19-26-42)52(2,3)4)43-27-20-39(21-28-43)53(5,6)7)51(56)48(33-36)58(44-29-22-40(23-30-44)54(8,9)10)46-31-24-41(55(11,12)13)35-45(46)50-34-37-16-14-15-17-49(37)59-50/h14-35H,1-13H3
InChIKeyNWVXMMUDXGRLGE-UHFFFAOYSA-N
MW801.56 g/mol
LogP17.19
Rot. Bonds7

About 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

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 (PubChem CID 171429935) has the molecular formula C55H61ClN2O and a molecular weight of 801.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171429935
Molecular FormulaC55H61ClN2O
Molecular Weight801.56 g/mol
Exact Mass800.45
IUPAC Name3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2cc3ccccc3o2)c1
InChIInChI=1S/C55H61ClN2O/c1-36-32-47(57(42-25-18-38(19-26-42)52(2,3)4)43-27-20-39(21-28-43)53(5,6)7)51(56)48(33-36)58(44-29-22-40(23-30-44)54(8,9)10)46-31-24-41(55(11,12)13)35-45(46)50-34-37-16-14-15-17-49(37)59-50/h14-35H,1-13H3
InChIKeyNWVXMMUDXGRLGE-UHFFFAOYSA-N
XLogP17.19
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.56
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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,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
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-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyridin-3-ylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464037
6-(1-benzofuran-2-yl)-N-(4-tert-butylphenyl)-N-(4-methylphenyl)naphthalen-2-amine
CID 171422549
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
3-N-(2-tert-butyl-1-benzothiophen-5-yl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-(4-tert-butylphenyl)phenyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 146478280
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
potassium;N,N-bis(4-tert-butylphenyl)-2,3-dichloro-5-methylaniline;4-tert-butyl-N-(4-tert-butylphenyl)-2-naphthalen-2-ylaniline;3-N-(4-tert-butyl-2-naphthalen-2-ylphenyl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;hydride;methane;vanadium
CID 163954378
2-(1-benzofuran-2-yl)-N-[4-(2-phenylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170398915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2cc3ccccc3o2)c1.
What is the InChIKey of 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?
The InChIKey is NWVXMMUDXGRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61ClN2O/c1-36-32-47(57(42-25-18-38(19-26-42)52(2,3)4)43-27-20-39(21-28-43)53(5,6)7)51(56)48(33-36)58(44-29-22-40(23-30-44)54(8,9)10)46-31-24-41(55(11,12)13)35-45(46)50-34-37-16-14-15-17-49(37)59-50/h14-35H,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 801.56 g/mol, XLogP of 17.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171429935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).