N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine

C53H64BrNO — CID 164808127

IUPACN-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine
SMILESCC(C)(C)c1ccc(C(c2cc(N(c3ccc(C(C)(C)C)cc3)c3coc4ccc(C(C)(C)C)cc34)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc2Br)cc1
InChIInChI=1S/C53H64BrNO/c1-49(2,3)36-18-16-34(17-19-36)48(43-31-38(51(7,8)9)22-26-45(43)54)35-28-40(53(13,14)15)30-42(29-35)55(41-24-20-37(21-25-41)50(4,5)6)46-33-56-47-27-23-39(32-44(46)47)52(10,11)12/h16-33,48H,1-15H3
InChIKeyWIQDPCUAHCQDHE-UHFFFAOYSA-N
MW811.00 g/mol
LogP16.33
Rot. Bonds6

About N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine

N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine (PubChem CID 164808127) has the molecular formula C53H64BrNO and a molecular weight of 811.00 g/mol. Its IUPAC name is N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine
PubChem CID164808127
Molecular FormulaC53H64BrNO
Molecular Weight811.00 g/mol
Exact Mass809.42
IUPAC NameN-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine
SMILESCC(C)(C)c1ccc(C(c2cc(N(c3ccc(C(C)(C)C)cc3)c3coc4ccc(C(C)(C)C)cc34)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc2Br)cc1
InChIInChI=1S/C53H64BrNO/c1-49(2,3)36-18-16-34(17-19-36)48(43-31-38(51(7,8)9)22-26-45(43)54)35-28-40(53(13,14)15)30-42(29-35)55(41-24-20-37(21-25-41)50(4,5)6)46-33-56-47-27-23-39(32-44(46)47)52(10,11)12/h16-33,48H,1-15H3
InChIKeyWIQDPCUAHCQDHE-UHFFFAOYSA-N
XLogP16.33
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine?
The IUPAC name of N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine (CID 164808127) is N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine.
What is the SMILES notation for N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine?
The canonical SMILES for N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine is CC(C)(C)c1ccc(C(c2cc(N(c3ccc(C(C)(C)C)cc3)c3coc4ccc(C(C)(C)C)cc34)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc2Br)cc1.
What is the InChIKey of N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine?
The InChIKey is WIQDPCUAHCQDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64BrNO/c1-49(2,3)36-18-16-34(17-19-36)48(43-31-38(51(7,8)9)22-26-45(43)54)35-28-40(53(13,14)15)30-42(29-35)55(41-24-20-37(21-25-41)50(4,5)6)46-33-56-47-27-23-39(32-44(46)47)52(10,11)12/h16-33,48H,1-15H3.
What are the key properties of N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine?
N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine has a molecular weight of 811.00 g/mol, XLogP of 16.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-5-tert-butylphenyl)-(4-tert-butylphenyl)methyl]-5-tert-butylphenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzofuran-3-amine is sourced from PubChem (CID 164808127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).