8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline

C40H32BNO3 — CID 147664525

IUPAC8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4cc(-c5cccc6cccnc56)ccc4O3)c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)27-19-21-36-34(24-27)40(31-16-7-5-13-29(31)30-14-6-8-17-32(30)40)33-23-26(18-20-35(33)43-36)28-15-9-11-25-12-10-22-42-37(25)28/h5-24H,1-4H3
InChIKeyGMALRFDIKNHUMH-UHFFFAOYSA-N
MW585.51 g/mol
LogP8.67
Rot. Bonds2

About 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline

8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline (PubChem CID 147664525) has the molecular formula C40H32BNO3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline.

Molecular Properties

Compound Name8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline
PubChem CID147664525
Molecular FormulaC40H32BNO3
Molecular Weight585.51 g/mol
Exact Mass585.25
IUPAC Name8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4cc(-c5cccc6cccnc56)ccc4O3)c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)27-19-21-36-34(24-27)40(31-16-7-5-13-29(31)30-14-6-8-17-32(30)40)33-23-26(18-20-35(33)43-36)28-15-9-11-25-12-10-22-42-37(25)28/h5-24H,1-4H3
InChIKeyGMALRFDIKNHUMH-UHFFFAOYSA-N
XLogP8.67
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline?
The IUPAC name of 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline (CID 147664525) is 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline.
What is the SMILES notation for 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline?
The canonical SMILES for 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline is CC1(C)OB(c2ccc3c(c2)C2(c4cc(-c5cccc6cccnc56)ccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline?
The InChIKey is GMALRFDIKNHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)27-19-21-36-34(24-27)40(31-16-7-5-13-29(31)30-14-6-8-17-32(30)40)33-23-26(18-20-35(33)43-36)28-15-9-11-25-12-10-22-42-37(25)28/h5-24H,1-4H3.
What are the key properties of 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline?
8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline has a molecular weight of 585.51 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline is sourced from PubChem (CID 147664525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).