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

C88H54N6O2S2 — CID 158968837

IUPAC2-[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
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5oc6c(-c7nc8ccccc8s7)cccc6c45)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5oc6c(-c7nc8ccccc8s7)cccc6c45)n3)c2)cc1
InChIInChI=1S/C47H29N3OS.C41H25N3OS/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)37-19-11-22-42-44(37)36-18-10-20-38(45(36)51-42)47-50-39-21-7-8-23-43(39)52-47;1-3-12-26(13-4-1)28-16-9-17-29(24-28)35-25-34(27-14-5-2-6-15-27)42-40(43-35)31-19-11-22-36-38(31)30-18-10-20-32(39(30)45-36)41-44-33-21-7-8-23-37(33)46-41/h1-29H;1-25H
InChIKeyJNNWSHMEDIARBZ-UHFFFAOYSA-N
MW1291.57 g/mol
LogP24.31
Rot. Bonds11

About 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

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 (PubChem CID 158968837) has the molecular formula C88H54N6O2S2 and a molecular weight of 1291.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158968837
Molecular FormulaC88H54N6O2S2
Molecular Weight1291.57 g/mol
Exact Mass1290.37
IUPAC Name2-[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
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5oc6c(-c7nc8ccccc8s7)cccc6c45)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5oc6c(-c7nc8ccccc8s7)cccc6c45)n3)c2)cc1
InChIInChI=1S/C47H29N3OS.C41H25N3OS/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)37-19-11-22-42-44(37)36-18-10-20-38(45(36)51-42)47-50-39-21-7-8-23-43(39)52-47;1-3-12-26(13-4-1)28-16-9-17-29(24-28)35-25-34(27-14-5-2-6-15-27)42-40(43-35)31-19-11-22-36-38(31)30-18-10-20-32(39(30)45-36)41-44-33-21-7-8-23-37(33)46-41/h1-29H;1-25H
InChIKeyJNNWSHMEDIARBZ-UHFFFAOYSA-N
XLogP24.31
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.57
LogP ≤ 524.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 147780895
6-[3-[3-[2-[6-(1,3-benzothiazol-2-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 147554645
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 160807672
2-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 148914792
2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 161158344
2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 149158091
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 158470283
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 153077679
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole
CID 147631874
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047
2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5oc6c(-c7nc8ccccc8s7)cccc6c45)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5oc6c(-c7nc8ccccc8s7)cccc6c45)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JNNWSHMEDIARBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3OS.C41H25N3OS/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)37-19-11-22-42-44(37)36-18-10-20-38(45(36)51-42)47-50-39-21-7-8-23-43(39)52-47;1-3-12-26(13-4-1)28-16-9-17-29(24-28)35-25-34(27-14-5-2-6-15-27)42-40(43-35)31-19-11-22-36-38(31)30-18-10-20-32(39(30)45-36)41-44-33-21-7-8-23-37(33)46-41/h1-29H;1-25H.
What are the key properties of 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?
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 has a molecular weight of 1291.57 g/mol, XLogP of 24.31, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158968837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).