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

C40H36N4 — CID 176633274

IUPAC2-[3-(1-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(C45CC6CC7C8CC(CC74)CC5C8C6)c3)n2)cc1
InChIInChI=1S/C40H36N4/c1-3-8-26(9-4-1)37-42-38(27-10-5-2-6-11-27)44-39(43-37)30-19-29(28-12-7-13-41-23-28)20-31(21-30)40-22-25-15-33-32-14-24(17-35(33)40)18-36(40)34(32)16-25/h1-13,19-21,23-25,32-36H,14-18,22H2
InChIKeyGPRTYRJBKUDZEY-UHFFFAOYSA-N
MW572.76 g/mol
LogP8.89
Rot. Bonds5

About 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

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 (PubChem CID 176633274) has the molecular formula C40H36N4 and a molecular weight of 572.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID176633274
Molecular FormulaC40H36N4
Molecular Weight572.76 g/mol
Exact Mass572.29
IUPAC Name2-[3-(1-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(C45CC6CC7C8CC(CC74)CC5C8C6)c3)n2)cc1
InChIInChI=1S/C40H36N4/c1-3-8-26(9-4-1)37-42-38(27-10-5-2-6-11-27)44-39(43-37)30-19-29(28-12-7-13-41-23-28)20-31(21-30)40-22-25-15-33-32-14-24(17-35(33)40)18-36(40)34(32)16-25/h1-13,19-21,23-25,32-36H,14-18,22H2
InChIKeyGPRTYRJBKUDZEY-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-(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
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
2-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-6-phenyl-1,3,5-triazine
CID 176633288
2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 176633364
2-(4-naphthalen-2-ylphenyl)-4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-6-phenyl-1,3,5-triazine
CID 176633232
2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 176633305
2-phenyl-4,6-bis(3-phenyl-5-pyridin-3-ylphenyl)-1,3,5-triazine
CID 118344700
2-[3,5-di(anthracen-2-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 142369921
[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate
CID 176633239
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
2,4-diphenyl-6-[3-[9-(3-pyridin-3-ylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine
CID 137452000

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(C45CC6CC7C8CC(CC74)CC5C8C6)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is GPRTYRJBKUDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4/c1-3-8-26(9-4-1)37-42-38(27-10-5-2-6-11-27)44-39(43-37)30-19-29(28-12-7-13-41-23-28)20-31(21-30)40-22-25-15-33-32-14-24(17-35(33)40)18-36(40)34(32)16-25/h1-13,19-21,23-25,32-36H,14-18,22H2.
What are the key properties of 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?
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 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-(1-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 176633274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).