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

C51H31N3 — CID 157117117

IUPAC2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)n3)cc2)cc1
InChIInChI=1S/C51H31N3/c1-2-8-32(9-3-1)33-14-18-38(19-15-33)49-52-50(39-20-16-36-24-26-43-41-12-6-4-10-34(41)22-28-45(43)47(36)30-39)54-51(53-49)40-21-17-37-25-27-44-42-13-7-5-11-35(42)23-29-46(44)48(37)31-40/h1-31H
InChIKeyCSYCIBYTALEGPI-UHFFFAOYSA-N
MW685.83 g/mol
LogP13.46
Rot. Bonds4

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

2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 157117117) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID157117117
Molecular FormulaC51H31N3
Molecular Weight685.83 g/mol
Exact Mass685.25
IUPAC Name2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)n3)cc2)cc1
InChIInChI=1S/C51H31N3/c1-2-8-32(9-3-1)33-14-18-38(19-15-33)49-52-50(39-20-16-36-24-26-43-41-12-6-4-10-34(41)22-28-45(43)47(36)30-39)54-51(53-49)40-21-17-37-25-27-44-42-13-7-5-11-35(42)23-29-46(44)48(37)31-40/h1-31H
InChIKeyCSYCIBYTALEGPI-UHFFFAOYSA-N
XLogP13.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 513.46
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-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2-(6-phenanthren-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170179950
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170131359
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2-(5-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-[4-(5-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237

Frequently Asked Questions

What is the IUPAC name of 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 157117117) is 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)n3)cc2)cc1.
What is the InChIKey of 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is CSYCIBYTALEGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-2-8-32(9-3-1)33-14-18-38(19-15-33)49-52-50(39-20-16-36-24-26-43-41-12-6-4-10-34(41)22-28-45(43)47(36)30-39)54-51(53-49)40-21-17-37-25-27-44-42-13-7-5-11-35(42)23-29-46(44)48(37)31-40/h1-31H.
What are the key properties of 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 685.83 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 157117117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).