2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C42H28N10 — CID 176842956

IUPAC2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(C)nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6nc(C)nc(-c7ccccc7)n6)c5)n4)c3)n2)cc1
InChIInChI=1S/C42H28N10/c1-26-44-36(28-12-6-4-7-13-28)48-39(46-26)31-16-10-18-33(24-31)41-50-38(29-14-8-5-9-15-29)51-42(52-41)34-19-11-17-32(25-34)40-47-27(2)45-37(49-40)30-20-22-35(43-3)23-21-30/h4-25H,1-2H3
InChIKeyCQBYOICELOYVQH-UHFFFAOYSA-N
MW672.76 g/mol
LogP9.08
Rot. Bonds7

About 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 176842956) has the molecular formula C42H28N10 and a molecular weight of 672.76 g/mol. Its IUPAC name is 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID176842956
Molecular FormulaC42H28N10
Molecular Weight672.76 g/mol
Exact Mass672.25
IUPAC Name2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(C)nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6nc(C)nc(-c7ccccc7)n6)c5)n4)c3)n2)cc1
InChIInChI=1S/C42H28N10/c1-26-44-36(28-12-6-4-7-13-28)48-39(46-26)31-16-10-18-33(24-31)41-50-38(29-14-8-5-9-15-29)51-42(52-41)34-19-11-17-32(25-34)40-47-27(2)45-37(49-40)30-20-22-35(43-3)23-21-30/h4-25H,1-2H3
InChIKeyCQBYOICELOYVQH-UHFFFAOYSA-N
XLogP9.08
TPSA120.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 176842956) is 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(C)nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6nc(C)nc(-c7ccccc7)n6)c5)n4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is CQBYOICELOYVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N10/c1-26-44-36(28-12-6-4-7-13-28)48-39(46-26)31-16-10-18-33(24-31)41-50-38(29-14-8-5-9-15-29)51-42(52-41)34-19-11-17-32(25-34)40-47-27(2)45-37(49-40)30-20-22-35(43-3)23-21-30/h4-25H,1-2H3.
What are the key properties of 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 672.76 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-4-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176842956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).