5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline

C55H33N5 — CID 146926587

IUPAC5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline
SMILESc1ccc2c(c1)cc(-c1cc(-c3nc(-c4cccc5ncccc45)nc(-c4cccc5ncccc45)n3)cc(-c3cc4ccccc4c4ccccc34)c1)c1ccccc12
InChIInChI=1S/C55H33N5/c1-3-15-39-34(13-1)32-49(43-19-7-5-17-41(39)43)36-29-37(50-33-35-14-2-4-16-40(35)42-18-6-8-20-44(42)50)31-38(30-36)53-58-54(47-21-9-25-51-45(47)23-11-27-56-51)60-55(59-53)48-22-10-26-52-46(48)24-12-28-57-52/h1-33H
InChIKeyAEEPOBNQOGBPRD-UHFFFAOYSA-N
MW763.90 g/mol
LogP13.92
Rot. Bonds5

About 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline

5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline (PubChem CID 146926587) has the molecular formula C55H33N5 and a molecular weight of 763.90 g/mol. Its IUPAC name is 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

Compound Name5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline
PubChem CID146926587
Molecular FormulaC55H33N5
Molecular Weight763.90 g/mol
Exact Mass763.27
IUPAC Name5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline
SMILESc1ccc2c(c1)cc(-c1cc(-c3nc(-c4cccc5ncccc45)nc(-c4cccc5ncccc45)n3)cc(-c3cc4ccccc4c4ccccc34)c1)c1ccccc12
InChIInChI=1S/C55H33N5/c1-3-15-39-34(13-1)32-49(43-19-7-5-17-41(39)43)36-29-37(50-33-35-14-2-4-16-40(35)42-18-6-8-20-44(42)50)31-38(30-36)53-58-54(47-21-9-25-51-45(47)23-11-27-56-51)60-55(59-53)48-22-10-26-52-46(48)24-12-28-57-52/h1-33H
InChIKeyAEEPOBNQOGBPRD-UHFFFAOYSA-N
XLogP13.92
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline?
The IUPAC name of 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline (CID 146926587) is 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline.
What is the SMILES notation for 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline?
The canonical SMILES for 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline is c1ccc2c(c1)cc(-c1cc(-c3nc(-c4cccc5ncccc45)nc(-c4cccc5ncccc45)n3)cc(-c3cc4ccccc4c4ccccc34)c1)c1ccccc12.
What is the InChIKey of 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline?
The InChIKey is AEEPOBNQOGBPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5/c1-3-15-39-34(13-1)32-49(43-19-7-5-17-41(39)43)36-29-37(50-33-35-14-2-4-16-40(35)42-18-6-8-20-44(42)50)31-38(30-36)53-58-54(47-21-9-25-51-45(47)23-11-27-56-51)60-55(59-53)48-22-10-26-52-46(48)24-12-28-57-52/h1-33H.
What are the key properties of 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline?
5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline has a molecular weight of 763.90 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 146926587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).