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

C94H56N6O2S2 — CID 147554645

About 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

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 (PubChem CID 147554645) has the molecular formula C94H56N6O2S2 and a molecular weight of 1365.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147554645
• Molecular Formula: C94H56N6O2S2
• Molecular Weight: 1365.66 g/mol
• Exact Mass: 1364.39
• IUPAC Name: 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
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc5oc6c(-c7nc8ccc(-c9cccc(-c%10cccc(-c%11cc(-c%12ccc(-c%13ccccc%13)cc%12)nc(-c%12cccc%13oc%14c(-c%15nc%16ccccc%16s%15)cccc%14c%12%13)n%11)c%10)c9)cc8s7)cccc6c45)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C94H56N6O2S2/c1-4-19-57(20-5-1)60-41-45-62(46-42-60)79-55-81(97-92(96-79)74-34-18-39-84-88(74)73-33-16-35-75(90(73)102-84)93-99-77-37-10-11-40-85(77)103-93)69-29-13-28-67(52-69)65-26-12-27-66(51-65)68-49-50-78-86(54-68)104-94(100-78)76-36-15-32-72-87-71(31-17-38-83(87)101-89(72)76)82-56-80(63-47-43-61(44-48-63)58-21-6-2-7-22-58)95-91(98-82)70-30-14-25-64(53-70)59-23-8-3-9-24-59/h1-56H
• InChIKey: FRLCESYZCMUTGL-UHFFFAOYSA-N
• XLogP: 25.96
• TPSA: 103.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.66
LogP ≤ 5	25.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2ccc(-c3cc(-c4cccc5oc6c(-c7nc8ccc(-c9cccc(-c%10cccc(-c%11cc(-c%12ccc(-c%13ccccc%13)cc%12)nc(-c%12cccc%13oc%14c(-c%15nc%16ccccc%16s%15)cccc%14c%12%13)n%11)c%10)c9)cc8s7)cccc6c45)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is FRLCESYZCMUTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H56N6O2S2/c1-4-19-57(20-5-1)60-41-45-62(46-42-60)79-55-81(97-92(96-79)74-34-18-39-84-88(74)73-33-16-35-75(90(73)102-84)93-99-77-37-10-11-40-85(77)103-93)69-29-13-28-67(52-69)65-26-12-27-66(51-65)68-49-50-78-86(54-68)104-94(100-78)76-36-15-32-72-87-71(31-17-38-83(87)101-89(72)76)82-56-80(63-47-43-61(44-48-63)58-21-6-2-7-22-58)95-91(98-82)70-30-14-25-64(53-70)59-23-8-3-9-24-59/h1-56H.

What are the key properties of 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?

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 has a molecular weight of 1365.66 g/mol, XLogP of 25.96, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 147554645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).