2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine

C39H25N3 — CID 176831337

IUPAC2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c([2H])c([2H])c21
InChIInChI=1S/C39H25N3/c1-3-11-26(12-4-1)27-19-21-29(22-20-27)38-40-37(28-13-5-2-6-14-28)41-39(42-38)30-23-24-35-33-17-8-7-15-31(33)32-16-9-10-18-34(32)36(35)25-30/h1-25H/i7D,8D,9D,10D,15D,16D,17D,18D,23D,24D,25D
InChIKeyJFPDLGLXRADCIW-PJAQARJOSA-N
MW546.72 g/mol
LogP10.00
Rot. Bonds4

About 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine (PubChem CID 176831337) has the molecular formula C39H25N3 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
PubChem CID176831337
Molecular FormulaC39H25N3
Molecular Weight546.72 g/mol
Exact Mass546.27
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c([2H])c([2H])c21
InChIInChI=1S/C39H25N3/c1-3-11-26(12-4-1)27-19-21-29(22-20-27)38-40-37(28-13-5-2-6-14-28)41-39(42-38)30-23-24-35-33-17-8-7-15-31(33)32-16-9-10-18-34(32)36(35)25-30/h1-25H/i7D,8D,9D,10D,15D,16D,17D,18D,23D,24D,25D
InChIKeyJFPDLGLXRADCIW-PJAQARJOSA-N
XLogP10.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 510.00
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-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831351
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519891
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 168748627
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 168748912
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420324
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 166047028
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749080
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-[4-(4-phenylphenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420277
2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749051

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine (CID 176831337) is 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c([2H])c([2H])c21.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine?
The InChIKey is JFPDLGLXRADCIW-PJAQARJOSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-11-26(12-4-1)27-19-21-29(22-20-27)38-40-37(28-13-5-2-6-14-28)41-39(42-38)30-23-24-35-33-17-8-7-15-31(33)32-16-9-10-18-34(32)36(35)25-30/h1-25H/i7D,8D,9D,10D,15D,16D,17D,18D,23D,24D,25D.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine?
2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine has a molecular weight of 546.72 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 176831337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).