2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C53H33N3 — CID 88868940

IUPAC2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5cc6c7ccccc7ccc6c6ccccc56)n4)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
InChIInChI=1S/C53H33N3/c1-4-16-34(17-5-1)38-29-31-45-47(32-38)49(36-19-6-2-7-20-36)43-26-14-15-27-44(43)50(45)53-55-51(37-21-8-3-9-22-37)54-52(56-53)48-33-46-39-23-11-10-18-35(39)28-30-42(46)40-24-12-13-25-41(40)48/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,16D,17D,19D,20D,21D,22D
InChIKeyPGGBCEYGHAOXTC-JWTBQTMHSA-N
MW726.96 g/mol
LogP13.97
Rot. Bonds5

About 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 88868940) has the molecular formula C53H33N3 and a molecular weight of 726.96 g/mol. Its IUPAC name is 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
PubChem CID88868940
Molecular FormulaC53H33N3
Molecular Weight726.96 g/mol
Exact Mass726.36
IUPAC Name2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5cc6c7ccccc7ccc6c6ccccc56)n4)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
InChIInChI=1S/C53H33N3/c1-4-16-34(17-5-1)38-29-31-45-47(32-38)49(36-19-6-2-7-20-36)43-26-14-15-27-44(43)50(45)53-55-51(37-21-8-3-9-22-37)54-52(56-53)48-33-46-39-23-11-10-18-35(39)28-30-42(46)40-24-12-13-25-41(40)48/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,16D,17D,19D,20D,21D,22D
InChIKeyPGGBCEYGHAOXTC-JWTBQTMHSA-N
XLogP13.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 176831507
6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
CID 140593077
4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzo[a]anthracene
CID 140593089
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran
CID 165005404
10-bromo-9-naphthalen-2-yl-2-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142716268
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 168770416
2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine
CID 170926683
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942140

Frequently Asked Questions

What is the IUPAC name of 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 88868940) is 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5cc6c7ccccc7ccc6c6ccccc56)n4)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H].
What is the InChIKey of 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The InChIKey is PGGBCEYGHAOXTC-JWTBQTMHSA-N. The full InChI is InChI=1S/C53H33N3/c1-4-16-34(17-5-1)38-29-31-45-47(32-38)49(36-19-6-2-7-20-36)43-26-14-15-27-44(43)50(45)53-55-51(37-21-8-3-9-22-37)54-52(56-53)48-33-46-39-23-11-10-18-35(39)28-30-42(46)40-24-12-13-25-41(40)48/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,16D,17D,19D,20D,21D,22D.
What are the key properties of 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 726.96 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 88868940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).