2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine

C51H31N3S — CID 139441619

IUPAC2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3ccccc3c2-c2nc(-c3ccccc3-c3cc4ccccc4c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C51H31N3S/c1-2-15-32(16-3-1)37-30-29-33-17-4-7-20-36(33)47(37)51-53-49(52-50(54-51)44-27-14-26-42-41-24-12-13-28-46(41)55-48(42)44)43-25-11-10-23-40(43)45-31-34-18-5-6-19-35(34)38-21-8-9-22-39(38)45/h1-31H
InChIKeyRWUSQMIKPZPNDL-UHFFFAOYSA-N
MW717.90 g/mol
LogP14.03
Rot. Bonds5

About 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 139441619) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
PubChem CID139441619
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3ccccc3c2-c2nc(-c3ccccc3-c3cc4ccccc4c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C51H31N3S/c1-2-15-32(16-3-1)37-30-29-33-17-4-7-20-36(33)47(37)51-53-49(52-50(54-51)44-27-14-26-42-41-24-12-13-28-46(41)55-48(42)44)43-25-11-10-23-40(43)45-31-34-18-5-6-19-35(34)38-21-8-9-22-39(38)45/h1-31H
InChIKeyRWUSQMIKPZPNDL-UHFFFAOYSA-N
XLogP14.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 514.03
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

2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139442293
2-dibenzothiophen-4-yl-4,6-bis(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155480714
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 139441633
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155481410
2,4-di(dibenzothiophen-4-yl)-6-[2-(2-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 167349176
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 139441643
2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 167349299
2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 155481329
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139442322
2-dibenzothiophen-4-yl-4-[6-[6-[4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-2-phenanthren-9-ylnaphthalen-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139441901
2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine
CID 139441789
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481026

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 139441619) is 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2ccc3ccccc3c2-c2nc(-c3ccccc3-c3cc4ccccc4c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine?
The InChIKey is RWUSQMIKPZPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-2-15-32(16-3-1)37-30-29-33-17-4-7-20-36(33)47(37)51-53-49(52-50(54-51)44-27-14-26-42-41-24-12-13-28-46(41)55-48(42)44)43-25-11-10-23-40(43)45-31-34-18-5-6-19-35(34)38-21-8-9-22-39(38)45/h1-31H.
What are the key properties of 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 139441619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).