2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C49H31N3 — CID 170131359

IUPAC2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)n3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-8-32(9-3-1)34-14-19-37(20-15-34)47-50-48(38-21-16-35(17-22-38)40-23-18-33-10-4-5-12-39(33)30-40)52-49(51-47)42-26-27-44-41(31-42)25-29-45-43-13-7-6-11-36(43)24-28-46(44)45/h1-31H
InChIKeyLBBIWZKUYMGWGT-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.82
Rot. Bonds5

About 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 170131359) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID170131359
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)n3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-8-32(9-3-1)34-14-19-37(20-15-34)47-50-48(38-21-16-35(17-22-38)40-23-18-33-10-4-5-12-39(33)30-40)52-49(51-47)42-26-27-44-41(31-42)25-29-45-43-13-7-6-11-36(43)24-28-46(44)45/h1-31H
InChIKeyLBBIWZKUYMGWGT-UHFFFAOYSA-N
XLogP12.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598227
2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171598299
2-(3-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 122416272
2-(4-chrysen-2-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-2-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 157258126
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598343
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-(6-phenanthren-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170179950
2-naphthalen-2-yl-4-(3-phenanthren-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 164981738
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-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 170131359) is 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)n3)cc2)cc1.
What is the InChIKey of 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is LBBIWZKUYMGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-8-32(9-3-1)34-14-19-37(20-15-34)47-50-48(38-21-16-35(17-22-38)40-23-18-33-10-4-5-12-39(33)30-40)52-49(51-47)42-26-27-44-41(31-42)25-29-45-43-13-7-6-11-36(43)24-28-46(44)45/h1-31H.
What are the key properties of 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170131359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).