2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C52H33N3 — CID 155198239

IUPAC2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c6ccccc6c6cc(-c7ccc8c(c7)-c7ccccc7C8)ccc6c45)cc3)n2)cc1
InChIInChI=1S/C52H33N3/c1-3-12-34(13-4-1)50-53-51(35-14-5-2-6-15-35)55-52(54-50)36-24-22-33(23-25-36)42-20-11-21-45-43-18-9-10-19-44(43)48-32-38(28-29-46(48)49(42)45)37-26-27-40-30-39-16-7-8-17-41(39)47(40)31-37/h1-29,31-32H,30H2
InChIKeyDEKIJEQGZSMUEL-UHFFFAOYSA-N
MW699.86 g/mol
LogP13.24
Rot. Bonds5

About 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155198239) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155198239
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c6ccccc6c6cc(-c7ccc8c(c7)-c7ccccc7C8)ccc6c45)cc3)n2)cc1
InChIInChI=1S/C52H33N3/c1-3-12-34(13-4-1)50-53-51(35-14-5-2-6-15-35)55-52(54-50)36-24-22-33(23-25-36)42-20-11-21-45-43-18-9-10-19-44(43)48-32-38(28-29-46(48)49(42)45)37-26-27-40-30-39-16-7-8-17-41(39)47(40)31-37/h1-29,31-32H,30H2
InChIKeyDEKIJEQGZSMUEL-UHFFFAOYSA-N
XLogP13.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 513.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 155198239) is 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c6ccccc6c6cc(-c7ccc8c(c7)-c7ccccc7C8)ccc6c45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is DEKIJEQGZSMUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-3-12-34(13-4-1)50-53-51(35-14-5-2-6-15-35)55-52(54-50)36-24-22-33(23-25-36)42-20-11-21-45-43-18-9-10-19-44(43)48-32-38(28-29-46(48)49(42)45)37-26-27-40-30-39-16-7-8-17-41(39)47(40)31-37/h1-29,31-32H,30H2.
What are the key properties of 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 699.86 g/mol, XLogP of 13.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).