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

C62H78N14 — CID 159204192

IUPAC2-(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
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3ncc(C)cn3)nc(-c3ncc(C)cn3)n2)cc1.CCCCCCc1cc(CCCCCC)cc(-c2nc(-c3ncc(C)cn3)nc(-c3ncc(C)cn3)n2)c1
InChIInChI=1S/2C31H39N7/c1-5-7-9-11-13-24-15-25(14-12-10-8-6-2)17-26(16-24)27-36-30(28-32-18-22(3)19-33-28)38-31(37-27)29-34-20-23(4)21-35-29;1-4-5-6-7-8-9-10-11-12-13-14-25-15-17-26(18-16-25)27-36-30(28-32-19-23(2)20-33-28)38-31(37-27)29-34-21-24(3)22-35-29/h15-21H,5-14H2,1-4H3;15-22H,4-14H2,1-3H3
InChIKeyKPQYAJVCTXCFTE-UHFFFAOYSA-N
MW1019.40 g/mol
LogP14.85
Rot. Bonds27

About 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

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 (PubChem CID 159204192) has the molecular formula C62H78N14 and a molecular weight of 1019.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159204192
Molecular FormulaC62H78N14
Molecular Weight1019.40 g/mol
Exact Mass1018.65
IUPAC Name2-(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
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3ncc(C)cn3)nc(-c3ncc(C)cn3)n2)cc1.CCCCCCc1cc(CCCCCC)cc(-c2nc(-c3ncc(C)cn3)nc(-c3ncc(C)cn3)n2)c1
InChIInChI=1S/2C31H39N7/c1-5-7-9-11-13-24-15-25(14-12-10-8-6-2)17-26(16-24)27-36-30(28-32-18-22(3)19-33-28)38-31(37-27)29-34-20-23(4)21-35-29;1-4-5-6-7-8-9-10-11-12-13-14-25-15-17-26(18-16-25)27-36-30(28-32-19-23(2)20-33-28)38-31(37-27)29-34-21-24(3)22-35-29/h15-21H,5-14H2,1-4H3;15-22H,4-14H2,1-3H3
InChIKeyKPQYAJVCTXCFTE-UHFFFAOYSA-N
XLogP14.85
TPSA180.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.40
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 118119388
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 118119401
2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine
CID 118244537
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1ccc(-c2nc(-c3ncc(C)cn3)nc(-c3ncc(C)cn3)n2)cc1.CCCCCCc1cc(CCCCCC)cc(-c2nc(-c3ncc(C)cn3)nc(-c3ncc(C)cn3)n2)c1.
What is the InChIKey of 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?
The InChIKey is KPQYAJVCTXCFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H39N7/c1-5-7-9-11-13-24-15-25(14-12-10-8-6-2)17-26(16-24)27-36-30(28-32-18-22(3)19-33-28)38-31(37-27)29-34-20-23(4)21-35-29;1-4-5-6-7-8-9-10-11-12-13-14-25-15-17-26(18-16-25)27-36-30(28-32-19-23(2)20-33-28)38-31(37-27)29-34-21-24(3)22-35-29/h15-21H,5-14H2,1-4H3;15-22H,4-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1019.40 g/mol, XLogP of 14.85, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159204192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).