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

C41H25N3OS — CID 146955128

IUPAC2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5sc6c(-c7nc8ccccc8o7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C41H25N3OS/c1-3-11-26(12-4-1)27-21-23-29(24-22-27)35-25-34(28-13-5-2-6-14-28)42-40(43-35)31-16-10-20-37-38(31)30-15-9-17-32(39(30)46-37)41-44-33-18-7-8-19-36(33)45-41/h1-25H
InChIKeyAJMDYJMAGGUDNE-UHFFFAOYSA-N
MW607.74 g/mol
LogP11.32
Rot. Bonds5

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

2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (PubChem CID 146955128) has the molecular formula C41H25N3OS and a molecular weight of 607.74 g/mol. Its IUPAC name is 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
PubChem CID146955128
Molecular FormulaC41H25N3OS
Molecular Weight607.74 g/mol
Exact Mass607.17
IUPAC Name2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5sc6c(-c7nc8ccccc8o7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C41H25N3OS/c1-3-11-26(12-4-1)27-21-23-29(24-22-27)35-25-34(28-13-5-2-6-14-28)42-40(43-35)31-16-10-20-37-38(31)30-15-9-17-32(39(30)46-37)41-44-33-18-7-8-19-36(33)45-41/h1-25H
InChIKeyAJMDYJMAGGUDNE-UHFFFAOYSA-N
XLogP11.32
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
CID 147569754
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 148591128
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
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
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-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 154970728
2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 146513479
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (CID 146955128) is 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5sc6c(-c7nc8ccccc8o7)cccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The InChIKey is AJMDYJMAGGUDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3OS/c1-3-11-26(12-4-1)27-21-23-29(24-22-27)35-25-34(28-13-5-2-6-14-28)42-40(43-35)31-16-10-20-37-38(31)30-15-9-17-32(39(30)46-37)41-44-33-18-7-8-19-36(33)45-41/h1-25H.
What are the key properties of 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole has a molecular weight of 607.74 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 146955128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).