3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol

C47H31N3O — CID 170926556

IUPAC3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol
SMILESOc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc5ccccc5c4c3)n2)c1-c1ccccc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C47H31N3O/c51-43-25-13-24-41(44(43)40-23-12-11-22-39(40)38-21-10-9-19-36(38)31-14-3-1-4-15-31)47-49-45(34-17-5-2-6-18-34)48-46(50-47)35-29-28-33-27-26-32-16-7-8-20-37(32)42(33)30-35/h1-30,51H
InChIKeyMPDKJHKVZXYURG-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.89
Rot. Bonds6

About 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol

3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol (PubChem CID 170926556) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol.

Molecular Properties

Compound Name3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol
PubChem CID170926556
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol
SMILESOc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc5ccccc5c4c3)n2)c1-c1ccccc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C47H31N3O/c51-43-25-13-24-41(44(43)40-23-12-11-22-39(40)38-21-10-9-19-36(38)31-14-3-1-4-15-31)47-49-45(34-17-5-2-6-18-34)48-46(50-47)35-29-28-33-27-26-32-16-7-8-20-37(32)42(33)30-35/h1-30,51H
InChIKeyMPDKJHKVZXYURG-UHFFFAOYSA-N
XLogP11.89
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-dibenzofuran-1-ylphenyl)-3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 170926710
2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 169302450
2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol
CID 170926697
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2-(2-dibenzofuran-2-ylphenyl)-3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenol
CID 170926983
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105
2-(6-phenanthren-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170179950
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397
2-naphthalen-1-yl-4-phenyl-6-(3-phenylphenanthren-2-yl)-1,3,5-triazine
CID 164961687
2-chloro-4-(5-phenylnaphthalen-1-yl)-6-[8-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278821

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol?
The IUPAC name of 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol (CID 170926556) is 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol.
What is the SMILES notation for 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol?
The canonical SMILES for 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol is Oc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc5ccccc5c4c3)n2)c1-c1ccccc1-c1ccccc1-c1ccccc1.
What is the InChIKey of 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol?
The InChIKey is MPDKJHKVZXYURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c51-43-25-13-24-41(44(43)40-23-12-11-22-39(40)38-21-10-9-19-36(38)31-14-3-1-4-15-31)47-49-45(34-17-5-2-6-18-34)48-46(50-47)35-29-28-33-27-26-32-16-7-8-20-37(32)42(33)30-35/h1-30,51H.
What are the key properties of 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol?
3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol has a molecular weight of 653.79 g/mol, XLogP of 11.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenol is sourced from PubChem (CID 170926556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).