2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C47H29N3S — CID 140946720

IUPAC2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-12-31(13-4-1)45-48-46(32-14-5-2-6-15-32)50-47(49-45)33-24-22-30(23-25-33)37-20-11-21-43-44(37)41-29-35(26-27-42(41)51-43)40-28-34-16-7-8-17-36(34)38-18-9-10-19-39(38)40/h1-29H
InChIKeyVDALNZZAEUQYKF-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140946720) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID140946720
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-12-31(13-4-1)45-48-46(32-14-5-2-6-15-32)50-47(49-45)33-24-22-30(23-25-33)37-20-11-21-43-44(37)41-29-35(26-27-42(41)51-43)40-28-34-16-7-8-17-36(34)38-18-9-10-19-39(38)40/h1-29H
InChIKeyVDALNZZAEUQYKF-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 169278827
2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946192
2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198924
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 140946720) is 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is VDALNZZAEUQYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-12-31(13-4-1)45-48-46(32-14-5-2-6-15-32)50-47(49-45)33-24-22-30(23-25-33)37-20-11-21-43-44(37)41-29-35(26-27-42(41)51-43)40-28-34-16-7-8-17-36(34)38-18-9-10-19-39(38)40/h1-29H.
What are the key properties of 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140946720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).