2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

C51H31N5S — CID 154954847

IUPAC2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6ccc7cccnc7c6n5)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N5S/c1-3-10-32(11-4-1)33-17-21-37(22-18-33)50-54-49(36-12-5-2-6-13-36)55-51(56-50)41-29-39(38-24-26-46-43(31-38)42-15-7-8-16-45(42)57-46)28-40(30-41)44-25-23-35-20-19-34-14-9-27-52-47(34)48(35)53-44/h1-31H
InChIKeyXKVDUKAXCVRDAL-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.34
Rot. Bonds6

About 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 154954847) has the molecular formula C51H31N5S and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID154954847
Molecular FormulaC51H31N5S
Molecular Weight745.91 g/mol
Exact Mass745.23
IUPAC Name2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6ccc7cccnc7c6n5)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N5S/c1-3-10-32(11-4-1)33-17-21-37(22-18-33)50-54-49(36-12-5-2-6-13-36)55-51(56-50)41-29-39(38-24-26-46-43(31-38)42-15-7-8-16-45(42)57-46)28-40(30-41)44-25-23-35-20-19-34-14-9-27-52-47(34)48(35)53-44/h1-31H
InChIKeyXKVDUKAXCVRDAL-UHFFFAOYSA-N
XLogP13.34
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 146367503
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 130262213
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(3-methyl-4-pyridin-3-ylphenyl)-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(4-methyl-3-pyridinyl)phenyl]-2-phenylpyrimidine;2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 160670923
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 142588778

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 154954847) is 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6ccc7cccnc7c6n5)c4)n3)cc2)cc1.
What is the InChIKey of 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is XKVDUKAXCVRDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S/c1-3-10-32(11-4-1)33-17-21-37(22-18-33)50-54-49(36-12-5-2-6-13-36)55-51(56-50)41-29-39(38-24-26-46-43(31-38)42-15-7-8-16-45(42)57-46)28-40(30-41)44-25-23-35-20-19-34-14-9-27-52-47(34)48(35)53-44/h1-31H.
What are the key properties of 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 745.91 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 154954847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).