4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine

C45H29N3S — CID 167233632

IUPAC4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4c(c3)sc3ccccc34)N=C(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)N2)cc1
InChIInChI=1S/C45H29N3S/c1-2-11-28(12-3-1)43-46-44(48-45(47-43)32-22-24-39-38-19-8-9-20-41(38)49-42(39)27-32)31-14-10-13-29(25-31)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-30/h1-27,43H,(H,46,47,48)
InChIKeyDWBVUHFYKPRMFE-UHFFFAOYSA-N
MW643.82 g/mol
LogP11.68
Rot. Bonds4

About 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine

4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine (PubChem CID 167233632) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
PubChem CID167233632
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4c(c3)sc3ccccc34)N=C(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)N2)cc1
InChIInChI=1S/C45H29N3S/c1-2-11-28(12-3-1)43-46-44(48-45(47-43)32-22-24-39-38-19-8-9-20-41(38)49-42(39)27-32)31-14-10-13-29(25-31)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-30/h1-27,43H,(H,46,47,48)
InChIKeyDWBVUHFYKPRMFE-UHFFFAOYSA-N
XLogP11.68
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 511.68
H-Bond Donors ≤ 51
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-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
4-(8-dibenzothiophen-2-yldibenzofuran-2-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 167185632
6-phenyl-2-(3-phenylphenyl)-4-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazine
CID 147640194
2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
CID 137285252
4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine
CID 155002341
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 165010205
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
2,6-diphenyl-4-[3-[3-(8-triphenylen-2-yldibenzofuran-3-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 146407693
4-dibenzothiophen-2-yl-2-phenyl-6-[7-(7-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,2-dihydro-1,3,5-triazine
CID 167029864
6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2-dihydro-1,3,5-triazine
CID 174243644

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine (CID 167233632) is 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc4c(c3)sc3ccccc34)N=C(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)N2)cc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine?
The InChIKey is DWBVUHFYKPRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-2-11-28(12-3-1)43-46-44(48-45(47-43)32-22-24-39-38-19-8-9-20-41(38)49-42(39)27-32)31-14-10-13-29(25-31)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-30/h1-27,43H,(H,46,47,48).
What are the key properties of 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine?
4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine has a molecular weight of 643.82 g/mol, XLogP of 11.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167233632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).