2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole

C48H30F3N5S — CID 143793772

IUPAC2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(C2=NCC=C(c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)N2c2ccccc2)cc1
InChIInChI=1S/C48H30F3N5S/c49-48(50,51)37-19-17-30(18-20-37)46-54-24-21-42(56(46)38-12-2-1-3-13-38)32-10-6-9-31(25-32)34-26-35(28-36(27-34)47-55-41-15-4-5-16-43(41)57-47)40-29-33-11-7-22-52-44(33)45-39(40)14-8-23-53-45/h1-23,25-29H,24H2
InChIKeyGFCXHNHOLZLLAP-UHFFFAOYSA-N
MW765.86 g/mol
LogP12.72
Rot. Bonds6

About 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole

2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole (PubChem CID 143793772) has the molecular formula C48H30F3N5S and a molecular weight of 765.86 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole
PubChem CID143793772
Molecular FormulaC48H30F3N5S
Molecular Weight765.86 g/mol
Exact Mass765.22
IUPAC Name2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(C2=NCC=C(c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)N2c2ccccc2)cc1
InChIInChI=1S/C48H30F3N5S/c49-48(50,51)37-19-17-30(18-20-37)46-54-24-21-42(56(46)38-12-2-1-3-13-38)32-10-6-9-31(25-32)34-26-35(28-36(27-34)47-55-41-15-4-5-16-43(41)57-47)40-29-33-11-7-22-52-44(33)45-39(40)14-8-23-53-45/h1-23,25-29H,24H2
InChIKeyGFCXHNHOLZLLAP-UHFFFAOYSA-N
XLogP12.72
TPSA54.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,8-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164616310
2-(5,9-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164619334
2-(4-(1-(Quinoxalin-6-yl)ethyl)piperazin-1-yl)benzo[d]thiazole
CID 118911152
N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 20763985
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
2-[3-Benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 88896510
2-(4-Dibenzothiophen-2-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
CID 90050098
2-(4-Dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
CID 90050102
2-[3,5-Di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050108
20-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123703510
32-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-8-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
CID 132081004
8-[4-(9-Phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine
CID 134171243

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole (CID 143793772) is 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole is FC(F)(F)c1ccc(C2=NCC=C(c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)N2c2ccccc2)cc1.
What is the InChIKey of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is GFCXHNHOLZLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F3N5S/c49-48(50,51)37-19-17-30(18-20-37)46-54-24-21-42(56(46)38-12-2-1-3-13-38)32-10-6-9-31(25-32)34-26-35(28-36(27-34)47-55-41-15-4-5-16-43(41)57-47)40-29-33-11-7-22-52-44(33)45-39(40)14-8-23-53-45/h1-23,25-29H,24H2.
What are the key properties of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole?
2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 765.86 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[1-phenyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-6-yl]phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 143793772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).