2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole

C47H29N3OS — CID 148968243

IUPAC2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6c(-c7nc8ccccc8o7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C47H29N3OS/c1-3-12-30(13-4-1)32-24-26-33(27-25-32)40-29-41(35-17-9-16-34(28-35)31-14-5-2-6-15-31)49-46(48-40)37-19-11-23-43-44(37)36-18-10-20-38(45(36)52-43)47-50-39-21-7-8-22-42(39)51-47/h1-29H
InChIKeyPTIUWLMLZKUDTN-UHFFFAOYSA-N
MW683.84 g/mol
LogP12.99
Rot. Bonds6

About 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (PubChem CID 148968243) has the molecular formula C47H29N3OS and a molecular weight of 683.84 g/mol. Its IUPAC name is 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
PubChem CID148968243
Molecular FormulaC47H29N3OS
Molecular Weight683.84 g/mol
Exact Mass683.20
IUPAC Name2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6c(-c7nc8ccccc8o7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C47H29N3OS/c1-3-12-30(13-4-1)32-24-26-33(27-25-32)40-29-41(35-17-9-16-34(28-35)31-14-5-2-6-15-31)49-46(48-40)37-19-11-23-43-44(37)36-18-10-20-38(45(36)52-43)47-50-39-21-7-8-22-42(39)51-47/h1-29H
InChIKeyPTIUWLMLZKUDTN-UHFFFAOYSA-N
XLogP12.99
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole 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-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146955128
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 148591128
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
CID 147569754
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 167250347
N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
CID 175613332

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (CID 148968243) is 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6c(-c7nc8ccccc8o7)cccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The InChIKey is PTIUWLMLZKUDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3OS/c1-3-12-30(13-4-1)32-24-26-33(27-25-32)40-29-41(35-17-9-16-34(28-35)31-14-5-2-6-15-31)49-46(48-40)37-19-11-23-43-44(37)36-18-10-20-38(45(36)52-43)47-50-39-21-7-8-22-42(39)51-47/h1-29H.
What are the key properties of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole has a molecular weight of 683.84 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 148968243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).