4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline

C40H32BNO3 — CID 147073463

IUPAC4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline
SMILESCC1(C)OB(c2ccc3c(c2)-c2cc(-c4cncc5ccccc45)ccc2C32c3ccccc3Oc3ccccc32)OC1(C)C
InChIInChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)27-18-20-33-30(22-27)29-21-25(31-24-42-23-26-11-5-6-12-28(26)31)17-19-32(29)40(33)34-13-7-9-15-36(34)43-37-16-10-8-14-35(37)40/h5-24H,1-4H3
InChIKeyBFMOUFMWGJWKRI-UHFFFAOYSA-N
MW585.51 g/mol
LogP8.67
Rot. Bonds2

About 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline

4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline (PubChem CID 147073463) has the molecular formula C40H32BNO3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline.

Molecular Properties

Compound Name4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline
PubChem CID147073463
Molecular FormulaC40H32BNO3
Molecular Weight585.51 g/mol
Exact Mass585.25
IUPAC Name4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline
SMILESCC1(C)OB(c2ccc3c(c2)-c2cc(-c4cncc5ccccc45)ccc2C32c3ccccc3Oc3ccccc32)OC1(C)C
InChIInChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)27-18-20-33-30(22-27)29-21-25(31-24-42-23-26-11-5-6-12-28(26)31)17-19-32(29)40(33)34-13-7-9-15-36(34)43-37-16-10-8-14-35(37)40/h5-24H,1-4H3
InChIKeyBFMOUFMWGJWKRI-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 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline?
The IUPAC name of 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline (CID 147073463) is 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline.
What is the SMILES notation for 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline?
The canonical SMILES for 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline is CC1(C)OB(c2ccc3c(c2)-c2cc(-c4cncc5ccccc45)ccc2C32c3ccccc3Oc3ccccc32)OC1(C)C.
What is the InChIKey of 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline?
The InChIKey is BFMOUFMWGJWKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)27-18-20-33-30(22-27)29-21-25(31-24-42-23-26-11-5-6-12-28(26)31)17-19-32(29)40(33)34-13-7-9-15-36(34)43-37-16-10-8-14-35(37)40/h5-24H,1-4H3.
What are the key properties of 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline?
4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline 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 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline is sourced from PubChem (CID 147073463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).