2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C61H41N5O2 — CID 154950847

IUPAC2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)ccc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)c3OC2C=C1
InChIInChI=1S/C61H41N5O2/c1-3-13-40(14-4-1)42-21-27-45(28-22-42)59-64-60(46-29-23-43(24-30-46)41-15-5-2-6-16-41)66-61(65-59)47-31-25-44(26-32-47)51-33-34-52(58-57(51)67-55-19-7-8-20-56(55)68-58)48-37-49(53-17-9-11-35-62-53)39-50(38-48)54-18-10-12-36-63-54/h1-39,55-56H
InChIKeyXWDQNOGJLSQSEM-UHFFFAOYSA-N
MW876.03 g/mol
LogP14.30
Rot. Bonds9

About 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 154950847) has the molecular formula C61H41N5O2 and a molecular weight of 876.03 g/mol. Its IUPAC name is 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID154950847
Molecular FormulaC61H41N5O2
Molecular Weight876.03 g/mol
Exact Mass875.33
IUPAC Name2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)ccc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)c3OC2C=C1
InChIInChI=1S/C61H41N5O2/c1-3-13-40(14-4-1)42-21-27-45(28-22-42)59-64-60(46-29-23-43(24-30-46)41-15-5-2-6-16-41)66-61(65-59)47-31-25-44(26-32-47)51-33-34-52(58-57(51)67-55-19-7-8-20-56(55)68-58)48-37-49(53-17-9-11-35-62-53)39-50(38-48)54-18-10-12-36-63-54/h1-39,55-56H
InChIKeyXWDQNOGJLSQSEM-UHFFFAOYSA-N
XLogP14.30
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.03
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154950863
2-[4-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154950860
2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 154950878
2-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)naphthalen-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 126730918
2-dibenzofuran-4-yl-4-[4-[4-[4-(3,5-dipyridin-3-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154950833
2,4-diphenyl-6-[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 59510699
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
2-(3,5-dipyridin-2-ylphenyl)-4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 118582359
2-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-pyridin-2-ylphenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 126730883
2-(3,5-dipyridin-2-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 59510704
2-methyl-4-phenyl-6-(3-phenyl-5-pyridin-2-ylphenyl)-1,3,5-triazine
CID 146568414
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 126730884

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 154950847) is 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is C1=CC2Oc3c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)ccc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)c3OC2C=C1.
What is the InChIKey of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is XWDQNOGJLSQSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N5O2/c1-3-13-40(14-4-1)42-21-27-45(28-22-42)59-64-60(46-29-23-43(24-30-46)41-15-5-2-6-16-41)66-61(65-59)47-31-25-44(26-32-47)51-33-34-52(58-57(51)67-55-19-7-8-20-56(55)68-58)48-37-49(53-17-9-11-35-62-53)39-50(38-48)54-18-10-12-36-63-54/h1-39,55-56H.
What are the key properties of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 876.03 g/mol, XLogP of 14.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 154950847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).