2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine

C39H51N3 — CID 118119391

IUPAC2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2nc(-c3cc(C)c(C)cc3C)nc(-c3cc(C)c(C)cc3C)n2)c1
InChIInChI=1S/C39H51N3/c1-9-11-13-15-17-32-23-33(18-16-14-12-10-2)25-34(24-32)37-40-38(35-21-28(5)26(3)19-30(35)7)42-39(41-37)36-22-29(6)27(4)20-31(36)8/h19-25H,9-18H2,1-8H3
InChIKeyUPBNNVBKBVUKOB-UHFFFAOYSA-N
MW561.86 g/mol
LogP10.97
Rot. Bonds13

About 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine

2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine (PubChem CID 118119391) has the molecular formula C39H51N3 and a molecular weight of 561.86 g/mol. Its IUPAC name is 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine
PubChem CID118119391
Molecular FormulaC39H51N3
Molecular Weight561.86 g/mol
Exact Mass561.41
IUPAC Name2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2nc(-c3cc(C)c(C)cc3C)nc(-c3cc(C)c(C)cc3C)n2)c1
InChIInChI=1S/C39H51N3/c1-9-11-13-15-17-32-23-33(18-16-14-12-10-2)25-34(24-32)37-40-38(35-21-28(5)26(3)19-30(35)7)42-39(41-37)36-22-29(6)27(4)20-31(36)8/h19-25H,9-18H2,1-8H3
InChIKeyUPBNNVBKBVUKOB-UHFFFAOYSA-N
XLogP10.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine;2-(3,4-dimethylphenyl)-4-(4-hexylphenyl)-6-(2,3,4-trimethylphenyl)-1,3,5-triazine;2-(4-dodecylphenyl)-4,6-bis(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine;2-(4-dodecylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine;2-(4-hexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine
CID 160536249
2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine
CID 118244537
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
2-(3,5-dihexylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine;2-(4-dodecylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine
CID 159204192
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline
CID 141480424
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine
CID 90192426
2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 118119401
4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline
CID 140867007
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine (CID 118119391) is 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine is CCCCCCc1cc(CCCCCC)cc(-c2nc(-c3cc(C)c(C)cc3C)nc(-c3cc(C)c(C)cc3C)n2)c1.
What is the InChIKey of 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine?
The InChIKey is UPBNNVBKBVUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3/c1-9-11-13-15-17-32-23-33(18-16-14-12-10-2)25-34(24-32)37-40-38(35-21-28(5)26(3)19-30(35)7)42-39(41-37)36-22-29(6)27(4)20-31(36)8/h19-25H,9-18H2,1-8H3.
What are the key properties of 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine?
2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine has a molecular weight of 561.86 g/mol, XLogP of 10.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 118119391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).