2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine

C40H32N6O — CID 59030065

IUPAC2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(-c2cccc(Nc3nc(Nc4cccc(-c5ccccc5)c4)nc(Nc4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C40H32N6O/c1-47-37-23-21-30(22-24-37)33-17-10-20-36(27-33)43-40-45-38(41-34-18-8-15-31(25-34)28-11-4-2-5-12-28)44-39(46-40)42-35-19-9-16-32(26-35)29-13-6-3-7-14-29/h2-27H,1H3,(H3,41,42,43,44,45,46)
InChIKeyQGNSYMVDHNNXLU-UHFFFAOYSA-N
MW612.74 g/mol
LogP10.11
Rot. Bonds10

About 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 59030065) has the molecular formula C40H32N6O and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID59030065
Molecular FormulaC40H32N6O
Molecular Weight612.74 g/mol
Exact Mass612.26
IUPAC Name2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(-c2cccc(Nc3nc(Nc4cccc(-c5ccccc5)c4)nc(Nc4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C40H32N6O/c1-47-37-23-21-30(22-24-37)33-17-10-20-36(27-33)43-40-45-38(41-34-18-8-15-31(25-34)28-11-4-2-5-12-28)44-39(46-40)42-35-19-9-16-32(26-35)29-13-6-3-7-14-29/h2-27H,1H3,(H3,41,42,43,44,45,46)
InChIKeyQGNSYMVDHNNXLU-UHFFFAOYSA-N
XLogP10.11
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 59030065) is 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(-c2cccc(Nc3nc(Nc4cccc(-c5ccccc5)c4)nc(Nc4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QGNSYMVDHNNXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O/c1-47-37-23-21-30(22-24-37)33-17-10-20-36(27-33)43-40-45-38(41-34-18-8-15-31(25-34)28-11-4-2-5-12-28)44-39(46-40)42-35-19-9-16-32(26-35)29-13-6-3-7-14-29/h2-27H,1H3,(H3,41,42,43,44,45,46).
What are the key properties of 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 612.74 g/mol, XLogP of 10.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 59030065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).