2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole

C44H32N4S — CID 170047305

IUPAC2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole
SMILESC1=Cc2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6nc7c(s6)C=CCC7)cc5)n4)cc3)nc2CC1
InChIInChI=1S/C44H32N4S/c1-2-8-29(9-3-1)30-14-16-33(17-15-30)40-28-41(34-20-24-36(25-21-34)44-48-39-12-6-7-13-42(39)49-44)47-43(46-40)35-22-18-32(19-23-35)38-27-26-31-10-4-5-11-37(31)45-38/h1-4,7-10,13-28H,5-6,11-12H2
InChIKeyIOMPUFNPOJCEAW-UHFFFAOYSA-N
MW648.84 g/mol
LogP11.25
Rot. Bonds6

About 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole

2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole (PubChem CID 170047305) has the molecular formula C44H32N4S and a molecular weight of 648.84 g/mol. Its IUPAC name is 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole
PubChem CID170047305
Molecular FormulaC44H32N4S
Molecular Weight648.84 g/mol
Exact Mass648.23
IUPAC Name2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole
SMILESC1=Cc2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6nc7c(s6)C=CCC7)cc5)n4)cc3)nc2CC1
InChIInChI=1S/C44H32N4S/c1-2-8-29(9-3-1)30-14-16-33(17-15-30)40-28-41(34-20-24-36(25-21-34)44-48-39-12-6-7-13-42(39)49-44)47-43(46-40)35-22-18-32(19-23-35)38-27-26-31-10-4-5-11-37(31)45-38/h1-4,7-10,13-28H,5-6,11-12H2
InChIKeyIOMPUFNPOJCEAW-UHFFFAOYSA-N
XLogP11.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole 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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane
CID 144989649
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-(1-benzothiophen-2-yl)-7,8-dihydroquinoline
CID 146620903
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane
CID 145194897
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 121315643
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole (CID 170047305) is 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole is C1=Cc2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6nc7c(s6)C=CCC7)cc5)n4)cc3)nc2CC1.
What is the InChIKey of 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole?
The InChIKey is IOMPUFNPOJCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4S/c1-2-8-29(9-3-1)30-14-16-33(17-15-30)40-28-41(34-20-24-36(25-21-34)44-48-39-12-6-7-13-42(39)49-44)47-43(46-40)35-22-18-32(19-23-35)38-27-26-31-10-4-5-11-37(31)45-38/h1-4,7-10,13-28H,5-6,11-12H2.
What are the key properties of 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole?
2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole has a molecular weight of 648.84 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole is sourced from PubChem (CID 170047305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).