tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine

C42H52BCl4IN4O6 — CID 167640962

IUPACtert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine
SMILESCc1cc(-c2cc(Cl)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Clc1cc(I)c(Cl)cn1
InChIInChI=1S/C19H30BNO4.C18H20Cl2N2O2.C5H2Cl2IN/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-7-12(14-8-16(20)21-10-15(14)19)5-6-13(11)9-22-17(23)24-18(2,3)4;6-3-2-9-5(7)1-4(3)8/h9-11H,12H2,1-8H3,(H,21,22);5-8,10H,9H2,1-4H3,(H,22,23);1-2H
InChIKeyPDPXRLXQFUVDAZ-UHFFFAOYSA-N
MW988.43 g/mol
LogP11.70
Rot. Bonds6

About tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine

tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine (PubChem CID 167640962) has the molecular formula C42H52BCl4IN4O6 and a molecular weight of 988.43 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine
PubChem CID167640962
Molecular FormulaC42H52BCl4IN4O6
Molecular Weight988.43 g/mol
Exact Mass986.18
IUPAC Nametert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine
SMILESCc1cc(-c2cc(Cl)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Clc1cc(I)c(Cl)cn1
InChIInChI=1S/C19H30BNO4.C18H20Cl2N2O2.C5H2Cl2IN/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-7-12(14-8-16(20)21-10-15(14)19)5-6-13(11)9-22-17(23)24-18(2,3)4;6-3-2-9-5(7)1-4(3)8/h9-11H,12H2,1-8H3,(H,21,22);5-8,10H,9H2,1-4H3,(H,22,23);1-2H
InChIKeyPDPXRLXQFUVDAZ-UHFFFAOYSA-N
XLogP11.70
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.43
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine?
The IUPAC name of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine (CID 167640962) is tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine.
What is the SMILES notation for tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine?
The canonical SMILES for tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine is Cc1cc(-c2cc(Cl)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Clc1cc(I)c(Cl)cn1.
What is the InChIKey of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine?
The InChIKey is PDPXRLXQFUVDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4.C18H20Cl2N2O2.C5H2Cl2IN/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-7-12(14-8-16(20)21-10-15(14)19)5-6-13(11)9-22-17(23)24-18(2,3)4;6-3-2-9-5(7)1-4(3)8/h9-11H,12H2,1-8H3,(H,21,22);5-8,10H,9H2,1-4H3,(H,22,23);1-2H.
What are the key properties of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine?
tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine has a molecular weight of 988.43 g/mol, XLogP of 11.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine is sourced from PubChem (CID 167640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).