2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid

C69H76BF3N6O5S — CID 159989611

IUPAC2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid
SMILESCc1cc(-c2ncc(OS(=O)(=O)C(F)(F)F)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[C-]#[N+]c1cccc(-c2cnc(-c3cc(C)cc(C(C)(C)C)c3)c(-c3cc(C)cc(C(C)(C)C)c3)n2)c1C.[C-]#[N+]c1cccc(B(O)O)c1C
InChIInChI=1S/C34H37N3.C27H31F3N2O3S.C8H8BNO2/c1-21-14-24(18-26(16-21)33(4,5)6)31-32(25-15-22(2)17-27(19-25)34(7,8)9)37-30(20-36-31)28-12-11-13-29(35-10)23(28)3;1-16-9-18(13-20(11-16)25(3,4)5)23-24(19-10-17(2)12-21(14-19)26(6,7)8)32-22(15-31-23)35-36(33,34)27(28,29)30;1-6-7(9(11)12)4-3-5-8(6)10-2/h11-20H,1-9H3;9-15H,1-8H3;3-5,11-12H,1H3
InChIKeyOGTZCKNCKDWYBW-UHFFFAOYSA-N
MW1169.28 g/mol
LogP17.03
Rot. Bonds8

About 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid

2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid (PubChem CID 159989611) has the molecular formula C69H76BF3N6O5S and a molecular weight of 1169.28 g/mol. Its IUPAC name is 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid.

Molecular Properties

Compound Name2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid
PubChem CID159989611
Molecular FormulaC69H76BF3N6O5S
Molecular Weight1169.28 g/mol
Exact Mass1168.56
IUPAC Name2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid
SMILESCc1cc(-c2ncc(OS(=O)(=O)C(F)(F)F)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[C-]#[N+]c1cccc(-c2cnc(-c3cc(C)cc(C(C)(C)C)c3)c(-c3cc(C)cc(C(C)(C)C)c3)n2)c1C.[C-]#[N+]c1cccc(B(O)O)c1C
InChIInChI=1S/C34H37N3.C27H31F3N2O3S.C8H8BNO2/c1-21-14-24(18-26(16-21)33(4,5)6)31-32(25-15-22(2)17-27(19-25)34(7,8)9)37-30(20-36-31)28-12-11-13-29(35-10)23(28)3;1-16-9-18(13-20(11-16)25(3,4)5)23-24(19-10-17(2)12-21(14-19)26(6,7)8)32-22(15-31-23)35-36(33,34)27(28,29)30;1-6-7(9(11)12)4-3-5-8(6)10-2/h11-20H,1-9H3;9-15H,1-8H3;3-5,11-12H,1H3
InChIKeyOGTZCKNCKDWYBW-UHFFFAOYSA-N
XLogP17.03
TPSA144.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.28
LogP ≤ 517.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid?
The IUPAC name of 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid (CID 159989611) is 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid.
What is the SMILES notation for 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid?
The canonical SMILES for 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid is Cc1cc(-c2ncc(OS(=O)(=O)C(F)(F)F)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[C-]#[N+]c1cccc(-c2cnc(-c3cc(C)cc(C(C)(C)C)c3)c(-c3cc(C)cc(C(C)(C)C)c3)n2)c1C.[C-]#[N+]c1cccc(B(O)O)c1C.
What is the InChIKey of 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid?
The InChIKey is OGTZCKNCKDWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3.C27H31F3N2O3S.C8H8BNO2/c1-21-14-24(18-26(16-21)33(4,5)6)31-32(25-15-22(2)17-27(19-25)34(7,8)9)37-30(20-36-31)28-12-11-13-29(35-10)23(28)3;1-16-9-18(13-20(11-16)25(3,4)5)23-24(19-10-17(2)12-21(14-19)26(6,7)8)32-22(15-31-23)35-36(33,34)27(28,29)30;1-6-7(9(11)12)4-3-5-8(6)10-2/h11-20H,1-9H3;9-15H,1-8H3;3-5,11-12H,1H3.
What are the key properties of 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid?
2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid has a molecular weight of 1169.28 g/mol, XLogP of 17.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid is sourced from PubChem (CID 159989611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).