2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine

C41H25N3S — CID 174328600

IUPAC2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)c4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C41H25N3S/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)31-24-35(38-34-17-9-10-18-36(34)45-37(38)25-31)30-21-22-33-29(23-30)20-19-26-11-7-8-16-32(26)33/h1-25H
InChIKeyLIRYNOFQUSRCRG-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.21
Rot. Bonds4

About 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine

2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 174328600) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID174328600
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)c4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C41H25N3S/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)31-24-35(38-34-17-9-10-18-36(34)45-37(38)25-31)30-21-22-33-29(23-30)20-19-26-11-7-8-16-32(26)33/h1-25H
InChIKeyLIRYNOFQUSRCRG-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.21
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-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2-naphtho[2,1-b][1]benzofuran-10-yl-4-phenyl-6-(1-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 174328708
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
2,4-diphenyl-6-[7-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198656
4-naphthalen-2-yl-2-(1-naphthalen-2-yldibenzothiophen-3-yl)quinazoline
CID 174328845
2-[4-[2-(4-phenanthren-2-ylphenyl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142491022

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine (CID 174328600) is 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)c4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is LIRYNOFQUSRCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)31-24-35(38-34-17-9-10-18-36(34)45-37(38)25-31)30-21-22-33-29(23-30)20-19-26-11-7-8-16-32(26)33/h1-25H.
What are the key properties of 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine?
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174328600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).