2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine

C54H56BrN3O — CID 101170399

IUPAC2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine
SMILESCC(C)(C)c1ccc(C(c2ccc(OCc3ccc(-c4cccc(-c5ccc(CBr)cn5)n4)nc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C54H56BrN3O/c1-51(2,3)39-15-21-42(22-16-39)54(43-23-17-40(18-24-43)52(4,5)6,44-25-19-41(20-26-44)53(7,8)9)45-27-29-46(30-28-45)59-36-38-14-32-48(57-35-38)50-12-10-11-49(58-50)47-31-13-37(33-55)34-56-47/h10-32,34-35H,33,36H2,1-9H3
InChIKeyGEWDOFRFWJPVLQ-UHFFFAOYSA-N
MW842.97 g/mol
LogP13.95
Rot. Bonds10

About 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine

2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine (PubChem CID 101170399) has the molecular formula C54H56BrN3O and a molecular weight of 842.97 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine
PubChem CID101170399
Molecular FormulaC54H56BrN3O
Molecular Weight842.97 g/mol
Exact Mass841.36
IUPAC Name2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine
SMILESCC(C)(C)c1ccc(C(c2ccc(OCc3ccc(-c4cccc(-c5ccc(CBr)cn5)n4)nc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C54H56BrN3O/c1-51(2,3)39-15-21-42(22-16-39)54(43-23-17-40(18-24-43)52(4,5)6,44-25-19-41(20-26-44)53(7,8)9)45-27-29-46(30-28-45)59-36-38-14-32-48(57-35-38)50-12-10-11-49(58-50)47-31-13-37(33-55)34-56-47/h10-32,34-35H,33,36H2,1-9H3
InChIKeyGEWDOFRFWJPVLQ-UHFFFAOYSA-N
XLogP13.95
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine with MolForge

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Related Compounds

2,6-bis[5-(methoxymethyl)-2-pyridinyl]pyridine
CID 59779226
5-[(4-tert-butylphenoxy)methyl]-2-chloropyridine
CID 28537518
2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline
CID 100973147
5-[(4-tert-butylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 155790764
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
2-(5-methyl-2-pyridinyl)-5-[[4-[1,2,2-tris[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethenyl]phenoxy]methyl]pyridine
CID 177490313
5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine
CID 43351812
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
bromozinc(1+);1-tert-butyl-4-(phenylmethoxy)benzene
CID 146002157
5-(bromomethyl)-2-[4-(2-methylbutan-2-yl)phenoxy]pyridine
CID 107086966

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine?
The IUPAC name of 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine (CID 101170399) is 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine is CC(C)(C)c1ccc(C(c2ccc(OCc3ccc(-c4cccc(-c5ccc(CBr)cn5)n4)nc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine?
The InChIKey is GEWDOFRFWJPVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56BrN3O/c1-51(2,3)39-15-21-42(22-16-39)54(43-23-17-40(18-24-43)52(4,5)6,44-25-19-41(20-26-44)53(7,8)9)45-27-29-46(30-28-45)59-36-38-14-32-48(57-35-38)50-12-10-11-49(58-50)47-31-13-37(33-55)34-56-47/h10-32,34-35H,33,36H2,1-9H3.
What are the key properties of 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine?
2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine has a molecular weight of 842.97 g/mol, XLogP of 13.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 101170399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).