2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C45H29N3 — CID 170248310

IUPAC2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C45H29N3/c1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)40-25-12-9-22-36(40)33-19-13-20-34(28-33)41-29-42-35-21-8-7-14-30(35)26-27-39(42)37-23-10-11-24-38(37)41/h1-29H
InChIKeyPICAHTKKYCGROD-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170248310) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID170248310
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C45H29N3/c1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)40-25-12-9-22-36(40)33-19-13-20-34(28-33)41-29-42-35-21-8-7-14-30(35)26-27-39(42)37-23-10-11-24-38(37)41/h1-29H
InChIKeyPICAHTKKYCGROD-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.67
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

2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 130355580
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 171439397
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155655370
2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 164943697
2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598281
2-phenanthren-1-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 171598360
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-naphthalen-1-yl-4-phenyl-6-(3-phenylphenanthren-2-yl)-1,3,5-triazine
CID 164961687

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 170248310) is 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is PICAHTKKYCGROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)40-25-12-9-22-36(40)33-19-13-20-34(28-33)41-29-42-35-21-8-7-14-30(35)26-27-39(42)37-23-10-11-24-38(37)41/h1-29H.
What are the key properties of 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 611.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170248310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).