9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C60H37N3S — CID 134365455

About 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 134365455) has the molecular formula C60H37N3S and a molecular weight of 832.04 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 134365455
• Molecular Formula: C60H37N3S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.27
• IUPAC Name: 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccc5c(c4)C4(c7ccccc7-5)c5ccccc5-c5cc7ccccc7cc54)S6)c3)n2)cc1
• InChI: InChI=1S/C60H37N3S/c1-3-13-36(14-4-1)53-35-54(37-15-5-2-6-16-37)62-58(61-53)42-25-28-44-41(31-42)24-23-38-27-30-55-57(56(38)44)63-59(64-55)43-26-29-47-45-19-9-11-21-49(45)60(51(47)34-43)50-22-12-10-20-46(50)48-32-39-17-7-8-18-40(39)33-52(48)60/h1-35,59,63H
• InChIKey: RSDGPSVHQQTJIY-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 134365455) is 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccc5c(c4)C4(c7ccccc7-5)c5ccccc5-c5cc7ccccc7cc54)S6)c3)n2)cc1.

What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is RSDGPSVHQQTJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S/c1-3-13-36(14-4-1)53-35-54(37-15-5-2-6-16-37)62-58(61-53)42-25-28-44-41(31-42)24-23-38-27-30-55-57(56(38)44)63-59(64-55)43-26-29-47-45-19-9-11-21-49(45)60(51(47)34-43)50-22-12-10-20-46(50)48-32-39-17-7-8-18-40(39)33-52(48)60/h1-35,59,63H.

What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 832.04 g/mol, XLogP of 15.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 134365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).