2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole

C44H36N2S2 — CID 135250492

IUPAC2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3c4ccccc4c(-c4ccc(C5=NC(C)(C)CS5)cc4)c4c5ccccc5c5ccccc5c34)cc2)=N1
InChIInChI=1S/C44H36N2S2/c1-43(2)25-47-41(45-43)29-21-17-27(18-22-29)37-35-15-9-10-16-36(35)38(28-19-23-30(24-20-28)42-46-44(3,4)26-48-42)40-34-14-8-6-12-32(34)31-11-5-7-13-33(31)39(37)40/h5-24H,25-26H2,1-4H3
InChIKeyXZRTWNCTFHAZTG-UHFFFAOYSA-N
MW656.92 g/mol
LogP12.18
Rot. Bonds4

About 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole

2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 135250492) has the molecular formula C44H36N2S2 and a molecular weight of 656.92 g/mol. Its IUPAC name is 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
PubChem CID135250492
Molecular FormulaC44H36N2S2
Molecular Weight656.92 g/mol
Exact Mass656.23
IUPAC Name2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3c4ccccc4c(-c4ccc(C5=NC(C)(C)CS5)cc4)c4c5ccccc5c5ccccc5c34)cc2)=N1
InChIInChI=1S/C44H36N2S2/c1-43(2)25-47-41(45-43)29-21-17-27(18-22-29)37-35-15-9-10-16-36(35)38(28-19-23-30(24-20-28)42-46-44(3,4)26-48-42)40-34-14-8-6-12-32(34)31-11-5-7-13-33(31)39(37)40/h5-24H,25-26H2,1-4H3
InChIKeyXZRTWNCTFHAZTG-UHFFFAOYSA-N
XLogP12.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole with MolForge

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Related Compounds

2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
CID 135250718
4,4-dimethyl-2-[4-(9-naphthalen-2-yl-7,7-diphenylbenzo[c]fluoren-5-yl)phenyl]-5H-1,3-thiazole
CID 135249763
2-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole;2-[5-[9-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole;2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[9-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]benzo[b]triphenylen-14-yl]pyridine;2-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)-5-[9-[6-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)-3-pyridinyl]benzo[b]triphenylen-14-yl]pyridine
CID 158643826
4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole
CID 135250843
2-[5-[6-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]-2-phenylpyrimidin-4-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole
CID 135250510
4-(bromomethyl)-4-methyl-2-phenyl-5H-1,3-thiazole
CID 102236722
2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135250470
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
ethane;5,6,11,12-tetraphenyltetracene
CID 91142519
2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 126542247
1,2,3,4-tetrakis(4-fluorophenyl)triphenylene
CID 167529952
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
The IUPAC name of 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole (CID 135250492) is 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole.
What is the SMILES notation for 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
The canonical SMILES for 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole is CC1(C)CSC(c2ccc(-c3c4ccccc4c(-c4ccc(C5=NC(C)(C)CS5)cc4)c4c5ccccc5c5ccccc5c34)cc2)=N1.
What is the InChIKey of 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
The InChIKey is XZRTWNCTFHAZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2S2/c1-43(2)25-47-41(45-43)29-21-17-27(18-22-29)37-35-15-9-10-16-36(35)38(28-19-23-30(24-20-28)42-46-44(3,4)26-48-42)40-34-14-8-6-12-32(34)31-11-5-7-13-33(31)39(37)40/h5-24H,25-26H2,1-4H3.
What are the key properties of 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 656.92 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]benzo[b]triphenylen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 135250492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).