2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C57H39N3S — CID 146494903

IUPAC2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)cccc32)c2ccccc21
InChIInChI=1S/C57H39N3S/c1-56(2)45-23-8-10-25-47(45)57(48-26-11-9-24-46(48)56)49-27-12-13-29-51(49)61-52-44(22-15-28-50(52)57)38-19-14-20-40(34-38)54-58-53(37-17-4-3-5-18-37)59-55(60-54)41-32-33-43-39(35-41)31-30-36-16-6-7-21-42(36)43/h3-35H,1-2H3
InChIKeyIVLPCPSHMFWMCJ-UHFFFAOYSA-N
MW798.03 g/mol
LogP14.33
Rot. Bonds4

About 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 146494903) has the molecular formula C57H39N3S and a molecular weight of 798.03 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
PubChem CID146494903
Molecular FormulaC57H39N3S
Molecular Weight798.03 g/mol
Exact Mass797.29
IUPAC Name2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)cccc32)c2ccccc21
InChIInChI=1S/C57H39N3S/c1-56(2)45-23-8-10-25-47(45)57(48-26-11-9-24-46(48)56)49-27-12-13-29-51(49)61-52-44(22-15-28-50(52)57)38-19-14-20-40(34-38)54-58-53(37-17-4-3-5-18-37)59-55(60-54)41-32-33-43-39(35-41)31-30-36-16-6-7-21-42(36)43/h3-35H,1-2H3
InChIKeyIVLPCPSHMFWMCJ-UHFFFAOYSA-N
XLogP14.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-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

CID 146184561
CID 146184561
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine
CID 164979469
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 148808351
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158479969
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 166996084
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 146494903) is 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)cccc32)c2ccccc21.
What is the InChIKey of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is IVLPCPSHMFWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3S/c1-56(2)45-23-8-10-25-47(45)57(48-26-11-9-24-46(48)56)49-27-12-13-29-51(49)61-52-44(22-15-28-50(52)57)38-19-14-20-40(34-38)54-58-53(37-17-4-3-5-18-37)59-55(60-54)41-32-33-43-39(35-41)31-30-36-16-6-7-21-42(36)43/h3-35H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 798.03 g/mol, XLogP of 14.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146494903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).