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

C45H39N3 — CID 176633232

IUPAC2-(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
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc(C45CC6CC7C8CC(CC74)CC5C8C6)cc3)n2)cc1
InChIInChI=1S/C45H39N3/c1-2-7-31(8-3-1)42-46-43(32-13-10-30(11-14-32)35-15-12-29-6-4-5-9-34(29)25-35)48-44(47-42)33-16-18-36(19-17-33)45-26-28-21-38-37-20-27(23-40(38)45)24-41(45)39(37)22-28/h1-19,25,27-28,37-41H,20-24,26H2
InChIKeyTZWIZPOFOMZJJV-UHFFFAOYSA-N
MW621.83 g/mol
LogP10.65
Rot. Bonds5

About 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

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 (PubChem CID 176633232) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID176633232
Molecular FormulaC45H39N3
Molecular Weight621.83 g/mol
Exact Mass621.31
IUPAC Name2-(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
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc(C45CC6CC7C8CC(CC74)CC5C8C6)cc3)n2)cc1
InChIInChI=1S/C45H39N3/c1-2-7-31(8-3-1)42-46-43(32-13-10-30(11-14-32)35-15-12-29-6-4-5-9-34(29)25-35)48-44(47-42)33-16-18-36(19-17-33)45-26-28-21-38-37-20-27(23-40(38)45)24-41(45)39(37)22-28/h1-19,25,27-28,37-41H,20-24,26H2
InChIKeyTZWIZPOFOMZJJV-UHFFFAOYSA-N
XLogP10.65
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(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-[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-[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-(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-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163794965
2,4-dinaphthalen-2-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 154589115
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 154626597
2-naphthalen-2-yl-4-phenyl-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606651
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170180018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc(C45CC6CC7C8CC(CC74)CC5C8C6)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is TZWIZPOFOMZJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3/c1-2-7-31(8-3-1)42-46-43(32-13-10-30(11-14-32)35-15-12-29-6-4-5-9-34(29)25-35)48-44(47-42)33-16-18-36(19-17-33)45-26-28-21-38-37-20-27(23-40(38)45)24-41(45)39(37)22-28/h1-19,25,27-28,37-41H,20-24,26H2.
What are the key properties of 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?
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 has a molecular weight of 621.83 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176633232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).