3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole

C60H37N4O+ — CID 140711788

About 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole

3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole (PubChem CID 140711788) has the molecular formula C60H37N4O+ and a molecular weight of 829.98 g/mol. Its IUPAC name is 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole
• PubChem CID: 140711788
• Molecular Formula: C60H37N4O+
• Molecular Weight: 829.98 g/mol
• Exact Mass: 829.30
• IUPAC Name: 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C3(c5ccc(-[n+]6cnc(-c7ccccc7)cc6-c6ccccc6)cc5O4)c4ccccc4-c4ccccc43)ccc1n2-c1ccccc1
• InChI: InChI=1S/C60H37N4O/c1-61-43-27-31-56-49(35-43)48-33-41(25-30-55(48)64(56)44-19-9-4-10-20-44)42-26-32-58-53(34-42)60(50-23-13-11-21-46(50)47-22-12-14-24-51(47)60)52-29-28-45(36-59(52)65-58)63-38-62-54(39-15-5-2-6-16-39)37-57(63)40-17-7-3-8-18-40/h2-38H/q+1
• InChIKey: UZHXSLZPEIZYLQ-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 35.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.98
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

The IUPAC name of 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole (CID 140711788) is 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole.

What is the SMILES notation for 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

The canonical SMILES for 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C3(c5ccc(-[n+]6cnc(-c7ccccc7)cc6-c6ccccc6)cc5O4)c4ccccc4-c4ccccc43)ccc1n2-c1ccccc1.

What is the InChIKey of 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

The InChIKey is UZHXSLZPEIZYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N4O/c1-61-43-27-31-56-49(35-43)48-33-41(25-30-55(48)64(56)44-19-9-4-10-20-44)42-26-32-58-53(34-42)60(50-23-13-11-21-46(50)47-22-12-14-24-51(47)60)52-29-28-45(36-59(52)65-58)63-38-62-54(39-15-5-2-6-16-39)37-57(63)40-17-7-3-8-18-40/h2-38H/q+1.

What are the key properties of 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole has a molecular weight of 829.98 g/mol, XLogP of 14.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6'-(4,6-diphenylpyrimidin-1-ium-1-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 140711788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).