4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C70H64B3ClN2O8 — CID 161050140

About 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161050140) has the molecular formula C70H64B3ClN2O8 and a molecular weight of 1129.18 g/mol. Its IUPAC name is 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161050140
• Molecular Formula: C70H64B3ClN2O8
• Molecular Weight: 1129.18 g/mol
• Exact Mass: 1128.46
• IUPAC Name: 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(C#N)cccc32)OC1(C)C.N#Cc1cccc2c1Oc1ccccc1C21c2ccccc2-c2c(Cl)cccc21
• InChI: InChI=1S/C32H26BNO3.C26H14ClNO.C12H24B2O4/c1-30(2)31(3,4)37-33(36-30)26-17-10-15-24-28(26)21-12-5-6-13-22(21)32(24)23-14-7-8-18-27(23)35-29-20(19-34)11-9-16-25(29)32;27-22-13-6-11-20-24(22)17-8-1-2-9-18(17)26(20)19-10-3-4-14-23(19)29-25-16(15-28)7-5-12-21(25)26;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-18H,1-4H3;1-14H;1-8H3
• InChIKey: UCAKAILUVPPCGA-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 121.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.18
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161050140) is 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(C#N)cccc32)OC1(C)C.N#Cc1cccc2c1Oc1ccccc1C21c2ccccc2-c2c(Cl)cccc21.

What is the InChIKey of 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is UCAKAILUVPPCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BNO3.C26H14ClNO.C12H24B2O4/c1-30(2)31(3,4)37-33(36-30)26-17-10-15-24-28(26)21-12-5-6-13-22(21)32(24)23-14-7-8-18-27(23)35-29-20(19-34)11-9-16-25(29)32;27-22-13-6-11-20-24(22)17-8-1-2-9-18(17)26(20)19-10-3-4-14-23(19)29-25-16(15-28)7-5-12-21(25)26;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-18H,1-4H3;1-14H;1-8H3.

What are the key properties of 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1129.18 g/mol, XLogP of 15.26, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161050140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).