10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline

C37H23N5 — CID 122471965

IUPAC10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5cccnc5c34)n2)cc1
InChIInChI=1S/C37H23N5/c1-4-11-24(12-5-1)33-30-21-18-25-17-10-22-38-34(25)32(30)29-20-19-28(23-31(29)39-33)37-41-35(26-13-6-2-7-14-26)40-36(42-37)27-15-8-3-9-16-27/h1-23H
InChIKeyWAIQSNJFTOWCMS-UHFFFAOYSA-N
MW537.63 g/mol
LogP8.79
Rot. Bonds4

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline (PubChem CID 122471965) has the molecular formula C37H23N5 and a molecular weight of 537.63 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline.

Molecular Properties

Compound Name10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline
PubChem CID122471965
Molecular FormulaC37H23N5
Molecular Weight537.63 g/mol
Exact Mass537.20
IUPAC Name10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5cccnc5c34)n2)cc1
InChIInChI=1S/C37H23N5/c1-4-11-24(12-5-1)33-30-21-18-25-17-10-22-38-34(25)32(30)29-20-19-28(23-31(29)39-33)37-41-35(26-13-6-2-7-14-26)40-36(42-37)27-15-8-3-9-16-27/h1-23H
InChIKeyWAIQSNJFTOWCMS-UHFFFAOYSA-N
XLogP8.79
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 58.79
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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Related Compounds

10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122472009
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 129037760
7-(4-dibenzofuran-2-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471874
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,7-tetraphenylpyrazino[2,3-k]phenanthridine
CID 164767859
15-[4-(3-pyridin-4-ylphenyl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 129037664
4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 137484448
6,10-diphenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenanthridine
CID 146548609
3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-6,10-diphenylphenanthridine
CID 146549029
oxo-phenyl-(15-phenyl-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-19-yl)phosphanium
CID 129037726
7-[3-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]quinoline
CID 153156483
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383402

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline?
The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline (CID 122471965) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline.
What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline?
The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5cccnc5c34)n2)cc1.
What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline?
The InChIKey is WAIQSNJFTOWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5/c1-4-11-24(12-5-1)33-30-21-18-25-17-10-22-38-34(25)32(30)29-20-19-28(23-31(29)39-33)37-41-35(26-13-6-2-7-14-26)40-36(42-37)27-15-8-3-9-16-27/h1-23H.
What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline?
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline has a molecular weight of 537.63 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline is sourced from PubChem (CID 122471965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).