2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine

C32H31N3 — CID 168805773

IUPAC2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESCc1nc(-c2ccc(C3C4CC5CC(C4)CC3C5)cc2)nc(-c2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C32H31N3/c1-20-33-31(35-32(34-20)27-9-5-8-26(19-27)23-6-3-2-4-7-23)25-12-10-24(11-13-25)30-28-15-21-14-22(17-28)18-29(30)16-21/h2-13,19,21-22,28-30H,14-18H2,1H3
InChIKeyMCDGWGPNZPICBM-UHFFFAOYSA-N
MW457.62 g/mol
LogP7.72
Rot. Bonds4

About 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 168805773) has the molecular formula C32H31N3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID168805773
Molecular FormulaC32H31N3
Molecular Weight457.62 g/mol
Exact Mass457.25
IUPAC Name2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESCc1nc(-c2ccc(C3C4CC5CC(C4)CC3C5)cc2)nc(-c2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C32H31N3/c1-20-33-31(35-32(34-20)27-9-5-8-26(19-27)23-6-3-2-4-7-23)25-12-10-24(11-13-25)30-28-15-21-14-22(17-28)18-29(30)16-21/h2-13,19,21-22,28-30H,14-18H2,1H3
InChIKeyMCDGWGPNZPICBM-UHFFFAOYSA-N
XLogP7.72
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 168805773) is 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine is Cc1nc(-c2ccc(C3C4CC5CC(C4)CC3C5)cc2)nc(-c2cccc(-c3ccccc3)c2)n1.
What is the InChIKey of 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is MCDGWGPNZPICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3/c1-20-33-31(35-32(34-20)27-9-5-8-26(19-27)23-6-3-2-4-7-23)25-12-10-24(11-13-25)30-28-15-21-14-22(17-28)18-29(30)16-21/h2-13,19,21-22,28-30H,14-18H2,1H3.
What are the key properties of 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 457.62 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-adamantyl)phenyl]-4-methyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168805773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).