8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline

C46H28N4 — CID 58322534

IUPAC8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESc1cnc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cccc2c1
InChIInChI=1S/C46H28N4/c1-3-15-34-32(11-1)27-41(39-19-7-5-17-37(34)39)45-48-44(31-24-22-29(23-25-31)36-21-9-13-30-14-10-26-47-43(30)36)49-46(50-45)42-28-33-12-2-4-16-35(33)38-18-6-8-20-40(38)42/h1-28H
InChIKeySTXPCPFNKKCCMD-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.70
Rot. Bonds4

About 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline

8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 58322534) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
PubChem CID58322534
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESc1cnc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cccc2c1
InChIInChI=1S/C46H28N4/c1-3-15-34-32(11-1)27-41(39-19-7-5-17-37(34)39)45-48-44(31-24-22-29(23-25-31)36-21-9-13-30-14-10-26-47-43(30)36)49-46(50-45)42-28-33-12-2-4-16-35(33)38-18-6-8-20-40(38)42/h1-28H
InChIKeySTXPCPFNKKCCMD-UHFFFAOYSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[4-[4-(2-butyl-3-methylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 142353169
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline
CID 118372253
2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline
CID 89137285
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
8-[4-[4-(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 130263319
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
8-[4-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402277
4-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549913
8-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 160773519
8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130264267

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline?
The IUPAC name of 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline (CID 58322534) is 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline?
The canonical SMILES for 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline is c1cnc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cccc2c1.
What is the InChIKey of 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline?
The InChIKey is STXPCPFNKKCCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-3-15-34-32(11-1)27-41(39-19-7-5-17-37(34)39)45-48-44(31-24-22-29(23-25-31)36-21-9-13-30-14-10-26-47-43(30)36)49-46(50-45)42-28-33-12-2-4-16-35(33)38-18-6-8-20-40(38)42/h1-28H.
What are the key properties of 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline?
8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 636.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).