2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C40H36N4 — CID 176633340

IUPAC2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(C45CC6C7CC8CC6C(C4)C(C8)C7C5)c3)n2)cc1
InChIInChI=1S/C40H36N4/c1-3-8-25(9-4-1)37-42-38(26-10-5-2-6-11-26)44-39(43-37)29-17-28(27-12-7-13-41-23-27)18-30(19-29)40-20-34-31-14-24-15-32(34)36(22-40)33(16-24)35(31)21-40/h1-13,17-19,23-24,31-36H,14-16,20-22H2
InChIKeyFNPBUEBKSXYONA-UHFFFAOYSA-N
MW572.76 g/mol
LogP8.89
Rot. Bonds5

About 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176633340) has the molecular formula C40H36N4 and a molecular weight of 572.76 g/mol. Its IUPAC name is 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID176633340
Molecular FormulaC40H36N4
Molecular Weight572.76 g/mol
Exact Mass572.29
IUPAC Name2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(C45CC6C7CC8CC6C(C4)C(C8)C7C5)c3)n2)cc1
InChIInChI=1S/C40H36N4/c1-3-8-25(9-4-1)37-42-38(26-10-5-2-6-11-26)44-39(43-37)29-17-28(27-12-7-13-41-23-27)18-30(19-29)40-20-34-31-14-24-15-32(34)36(22-40)33(16-24)35(31)21-40/h1-13,17-19,23-24,31-36H,14-16,20-22H2
InChIKeyFNPBUEBKSXYONA-UHFFFAOYSA-N
XLogP8.89
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633274
2-phenyl-4,6-bis(3-phenyl-5-pyridin-3-ylphenyl)-1,3,5-triazine
CID 118344700
4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
CID 176633206
2-[3,5-di(anthracen-2-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 142369921
2,4-dimethyl-6-[4-[4-methyl-6-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 176842864
2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 147355006
3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile
CID 174078624
2-[3-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-5-(2-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633361
3-(3,5-diphenylphenyl)pyridine
CID 141411458
2-(3-bromo-5-pyridin-3-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 155708586
2-(3-bromo-5-pyridin-3-ylphenyl)-4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155195987
4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile
CID 168808155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 176633340) is 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(C45CC6C7CC8CC6C(C4)C(C8)C7C5)c3)n2)cc1.
What is the InChIKey of 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FNPBUEBKSXYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4/c1-3-8-25(9-4-1)37-42-38(26-10-5-2-6-11-26)44-39(43-37)29-17-28(27-12-7-13-41-23-27)18-30(19-29)40-20-34-31-14-24-15-32(34)36(22-40)33(16-24)35(31)21-40/h1-13,17-19,23-24,31-36H,14-16,20-22H2.
What are the key properties of 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 572.76 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176633340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).