6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

C46H28N6O — CID 165383267

IUPAC6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
SMILESc1ccc(-c2cc3c(-c4ccc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)cc4)nc4ccccc4c3c3nonc23)cc1
InChIInChI=1S/C46H28N6O/c1-2-10-32(11-3-1)36-28-37-43(46-45(36)51-53-52-46)35-12-4-5-13-38(35)50-44(37)33-22-20-30(21-23-33)29-16-18-31(19-17-29)34-26-41(39-14-6-8-24-47-39)49-42(27-34)40-15-7-9-25-48-40/h1-28H
InChIKeyMJQREXUTACXPEJ-UHFFFAOYSA-N
MW680.77 g/mol
LogP11.11
Rot. Bonds6

About 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (PubChem CID 165383267) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

Molecular Properties

Compound Name6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
PubChem CID165383267
Molecular FormulaC46H28N6O
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
SMILESc1ccc(-c2cc3c(-c4ccc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)cc4)nc4ccccc4c3c3nonc23)cc1
InChIInChI=1S/C46H28N6O/c1-2-10-32(11-3-1)36-28-37-43(46-45(36)51-53-52-46)35-12-4-5-13-38(35)50-44(37)33-22-20-30(21-23-33)29-16-18-31(19-17-29)34-26-41(39-14-6-8-24-47-39)49-42(27-34)40-15-7-9-25-48-40/h1-28H
InChIKeyMJQREXUTACXPEJ-UHFFFAOYSA-N
XLogP11.11
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165382974
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165383408
6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 165383195
2,4-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]triazolo[4,5-k]phenanthridine;6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 167651908
10-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,4,6-triphenyltriazolo[4,5-k]phenanthridine
CID 165382835
10-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-pyridin-4-ylphenanthridine
CID 146549133
6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-phenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 167648072
4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 155655346
8-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665988
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-10-pyridin-2-ylphenanthridine
CID 146549323
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10-phenyl-6-(3-phenylphenyl)phenanthridine
CID 146549139
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenyl-1-(3-phenylphenyl)thieno[2,3-c]quinoline
CID 164716732

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
The IUPAC name of 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (CID 165383267) is 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.
What is the SMILES notation for 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
The canonical SMILES for 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is c1ccc(-c2cc3c(-c4ccc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)cc4)nc4ccccc4c3c3nonc23)cc1.
What is the InChIKey of 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
The InChIKey is MJQREXUTACXPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c1-2-10-32(11-3-1)36-28-37-43(46-45(36)51-53-52-46)35-12-4-5-13-38(35)50-44(37)33-22-20-30(21-23-33)29-16-18-31(19-17-29)34-26-41(39-14-6-8-24-47-39)49-42(27-34)40-15-7-9-25-48-40/h1-28H.
What are the key properties of 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine has a molecular weight of 680.77 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).