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

C48H43N3 — CID 176633209

IUPAC2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC12CC3CC4C5CC(CC41)CC2(c1ccc(-c2ccccc2)c(-c2ccc(-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)cc2)c1)C5C3
InChIInChI=1S/C48H43N3/c1-47-28-30-23-40-41-24-31(25-42(40)47)29-48(47,43(41)26-30)37-21-22-38(32-11-5-2-6-12-32)39(27-37)33-17-19-36(20-18-33)46-50-44(34-13-7-3-8-14-34)49-45(51-46)35-15-9-4-10-16-35/h2-22,27,30-31,40-43H,23-26,28-29H2,1H3
InChIKeyNXGRFENRAQSQIG-UHFFFAOYSA-N
MW661.89 g/mol
LogP11.56
Rot. Bonds6

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

2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176633209) has the molecular formula C48H43N3 and a molecular weight of 661.89 g/mol. Its IUPAC name is 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID176633209
Molecular FormulaC48H43N3
Molecular Weight661.89 g/mol
Exact Mass661.35
IUPAC Name2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC12CC3CC4C5CC(CC41)CC2(c1ccc(-c2ccccc2)c(-c2ccc(-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)cc2)c1)C5C3
InChIInChI=1S/C48H43N3/c1-47-28-30-23-40-41-24-31(25-42(40)47)29-48(47,43(41)26-30)37-21-22-38(32-11-5-2-6-12-32)39(27-37)33-17-19-36(20-18-33)46-50-44(34-13-7-3-8-14-34)49-45(51-46)35-15-9-4-10-16-35/h2-22,27,30-31,40-43H,23-26,28-29H2,1H3
InChIKeyNXGRFENRAQSQIG-UHFFFAOYSA-N
XLogP11.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

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-[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-[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
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 176633342
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 168808572
[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-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 174078703
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
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
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
3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 174078909

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 176633209) is 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC12CC3CC4C5CC(CC41)CC2(c1ccc(-c2ccccc2)c(-c2ccc(-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)cc2)c1)C5C3.
What is the InChIKey of 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is NXGRFENRAQSQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3/c1-47-28-30-23-40-41-24-31(25-42(40)47)29-48(47,43(41)26-30)37-21-22-38(32-11-5-2-6-12-32)39(27-37)33-17-19-36(20-18-33)46-50-44(34-13-7-3-8-14-34)49-45(51-46)35-15-9-4-10-16-35/h2-22,27,30-31,40-43H,23-26,28-29H2,1H3.
What are the key properties of 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 661.89 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176633209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).