4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine

C51H31N3OS — CID 167029732

IUPAC4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4oc5cc(-c6cc7ccccc7c7c6sc6ccccc67)ccc5c34)=NC(c3ccc4ccc5ccccc5c4c3)N2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-12-32(13-3-1)49-52-50(35-24-23-31-22-21-30-11-4-6-15-36(30)41(31)28-35)54-51(53-49)40-18-10-19-43-46(40)38-26-25-34(29-44(38)55-43)42-27-33-14-5-7-16-37(33)47-39-17-8-9-20-45(39)56-48(42)47/h1-29,50H,(H,52,53,54)
InChIKeyDTCYBRAMJDFCHY-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.58
Rot. Bonds4

About 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine

4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167029732) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID167029732
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4oc5cc(-c6cc7ccccc7c7c6sc6ccccc67)ccc5c34)=NC(c3ccc4ccc5ccccc5c4c3)N2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-12-32(13-3-1)49-52-50(35-24-23-31-22-21-30-11-4-6-15-36(30)41(31)28-35)54-51(53-49)40-18-10-19-43-46(40)38-26-25-34(29-44(38)55-43)42-27-33-14-5-7-16-37(33)47-39-17-8-9-20-45(39)56-48(42)47/h1-29,50H,(H,52,53,54)
InChIKeyDTCYBRAMJDFCHY-UHFFFAOYSA-N
XLogP13.58
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170246939
2-dibenzofuran-3-yl-6-phenyl-4-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,2-dihydro-1,3,5-triazine
CID 175618024
2,6-dinaphthalen-2-yl-4-(7-naphtho[2,1-b][1]benzofuran-9-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170293576
4-(3-naphtho[1,2-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 167030334
2-dibenzothiophen-1-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250309
2-dibenzothiophen-2-yl-4-(8-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250337
2-naphthalen-2-yl-4-[3-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170247017
2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 171762113
4-dibenzothiophen-2-yl-2-phenyl-6-[7-(7-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,2-dihydro-1,3,5-triazine
CID 167029864
4-[3-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170247021
2,6-diphenyl-4-(9-triphenylen-2-yldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazine
CID 166961434
4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170248582

Frequently Asked Questions

What is the IUPAC name of 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine (CID 167029732) is 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4oc5cc(-c6cc7ccccc7c7c6sc6ccccc67)ccc5c34)=NC(c3ccc4ccc5ccccc5c4c3)N2)cc1.
What is the InChIKey of 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is DTCYBRAMJDFCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-12-32(13-3-1)49-52-50(35-24-23-31-22-21-30-11-4-6-15-36(30)41(31)28-35)54-51(53-49)40-18-10-19-43-46(40)38-26-25-34(29-44(38)55-43)42-27-33-14-5-7-16-37(33)47-39-17-8-9-20-45(39)56-48(42)47/h1-29,50H,(H,52,53,54).
What are the key properties of 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 733.90 g/mol, XLogP of 13.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).