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

C47H41N3 — CID 176633364

IUPAC2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc(C45CC6CC7C8CC(CC74)CC5C8C6)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C47H41N3/c1-3-11-31(12-4-1)35-15-7-9-17-37(35)45-48-44(49-46(50-45)38-18-10-8-16-36(38)32-13-5-2-6-14-32)33-19-21-34(22-20-33)47-28-30-24-40-39-23-29(26-42(40)47)27-43(47)41(39)25-30/h1-22,29-30,39-43H,23-28H2
InChIKeyPRLCZWOQTXJEGU-UHFFFAOYSA-N
MW647.87 g/mol
LogP11.17
Rot. Bonds6

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

2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine (PubChem CID 176633364) has the molecular formula C47H41N3 and a molecular weight of 647.87 g/mol. Its IUPAC name is 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
PubChem CID176633364
Molecular FormulaC47H41N3
Molecular Weight647.87 g/mol
Exact Mass647.33
IUPAC Name2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc(C45CC6CC7C8CC(CC74)CC5C8C6)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C47H41N3/c1-3-11-31(12-4-1)35-15-7-9-17-37(35)45-48-44(49-46(50-45)38-18-10-8-16-36(38)32-13-5-2-6-14-32)33-19-21-34(22-20-33)47-28-30-24-40-39-23-29(26-42(40)47)27-43(47)41(39)25-30/h1-22,29-30,39-43H,23-28H2
InChIKeyPRLCZWOQTXJEGU-UHFFFAOYSA-N
XLogP11.17
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.87
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[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-[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-[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
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168808290
4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
CID 176633206
2-(4-phenylphenyl)-4-[2-(4-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 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) is 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(C45CC6CC7C8CC(CC74)CC5C8C6)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is PRLCZWOQTXJEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N3/c1-3-11-31(12-4-1)35-15-7-9-17-37(35)45-48-44(49-46(50-45)38-18-10-8-16-36(38)32-13-5-2-6-14-32)33-19-21-34(22-20-33)47-28-30-24-40-39-23-29(26-42(40)47)27-43(47)41(39)25-30/h1-22,29-30,39-43H,23-28H2.
What are the key properties of 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 647.87 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176633364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).