2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C47H29N3OS — CID 167007927

IUPAC2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cccc5c4sc4ccccc45)ccc3C2C(c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)=C1
InChIInChI=1S/C47H29N3OS/c1-2-12-28(13-3-1)45-48-46(50-47(49-45)39-26-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39)38-21-11-22-40-43(38)37-25-24-30(27-41(37)51-40)32-19-10-20-36-35-18-8-9-23-42(35)52-44(32)36/h1-27,40,43H
InChIKeyKHBNXYQTLQUEPP-UHFFFAOYSA-N
MW683.84 g/mol
LogP12.04
Rot. Bonds4

About 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 167007927) has the molecular formula C47H29N3OS and a molecular weight of 683.84 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
PubChem CID167007927
Molecular FormulaC47H29N3OS
Molecular Weight683.84 g/mol
Exact Mass683.20
IUPAC Name2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cccc5c4sc4ccccc45)ccc3C2C(c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)=C1
InChIInChI=1S/C47H29N3OS/c1-2-12-28(13-3-1)45-48-46(50-47(49-45)39-26-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39)38-21-11-22-40-43(38)37-25-24-30(27-41(37)51-40)32-19-10-20-36-35-18-8-9-23-42(35)52-44(32)36/h1-27,40,43H
InChIKeyKHBNXYQTLQUEPP-UHFFFAOYSA-N
XLogP12.04
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-4-yl-4-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-naphthalen-1-yl-1,3,5-triazine
CID 167007477
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170011885
2-dibenzothiophen-1-yl-4-phenyl-6-(8-phenyl-4a,9b-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170011216
2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142615286
2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 139441740
2-naphthalen-1-yl-4-phenyl-6-[9-(4-phenylphenyl)-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
CID 170007353
2-[2-(4a,9b-dihydrodibenzofuran-1-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166741609
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500190
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 155481419
2-dibenzothiophen-4-yl-4-(6-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176587486
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine
CID 139441649
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 167007927) is 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is C1=CC2Oc3cc(-c4cccc5c4sc4ccccc45)ccc3C2C(c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)=C1.
What is the InChIKey of 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is KHBNXYQTLQUEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3OS/c1-2-12-28(13-3-1)45-48-46(50-47(49-45)39-26-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39)38-21-11-22-40-43(38)37-25-24-30(27-41(37)51-40)32-19-10-20-36-35-18-8-9-23-42(35)52-44(32)36/h1-27,40,43H.
What are the key properties of 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 683.84 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167007927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).