1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline

C47H38BNO2 — CID 153486747

IUPAC1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
SMILESCC1(C)CB(c2cccc3c2Oc2c(-c4cccc(-c5nccc6ccccc56)c4)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C47H38BNO2/c1-45(2)29-48(51-46(45,3)4)41-25-13-24-40-44(41)50-43-34(31-15-11-16-32(28-31)42-33-17-6-5-14-30(33)26-27-49-42)20-12-23-39(43)47(40)37-21-9-7-18-35(37)36-19-8-10-22-38(36)47/h5-28H,29H2,1-4H3
InChIKeyXYJNMSLJFZCIHK-UHFFFAOYSA-N
MW659.64 g/mol
LogP11.07
Rot. Bonds3

About 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline

1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline (PubChem CID 153486747) has the molecular formula C47H38BNO2 and a molecular weight of 659.64 g/mol. Its IUPAC name is 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
PubChem CID153486747
Molecular FormulaC47H38BNO2
Molecular Weight659.64 g/mol
Exact Mass659.30
IUPAC Name1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
SMILESCC1(C)CB(c2cccc3c2Oc2c(-c4cccc(-c5nccc6ccccc56)c4)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C47H38BNO2/c1-45(2)29-48(51-46(45,3)4)41-25-13-24-40-44(41)50-43-34(31-15-11-16-32(28-31)42-33-17-6-5-14-30(33)26-27-49-42)20-12-23-39(43)47(40)37-21-9-7-18-35(37)36-19-8-10-22-38(36)47/h5-28H,29H2,1-4H3
InChIKeyXYJNMSLJFZCIHK-UHFFFAOYSA-N
XLogP11.07
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline (CID 153486747) is 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline is CC1(C)CB(c2cccc3c2Oc2c(-c4cccc(-c5nccc6ccccc56)c4)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
The InChIKey is XYJNMSLJFZCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38BNO2/c1-45(2)29-48(51-46(45,3)4)41-25-13-24-40-44(41)50-43-34(31-15-11-16-32(28-31)42-33-17-6-5-14-30(33)26-27-49-42)20-12-23-39(43)47(40)37-21-9-7-18-35(37)36-19-8-10-22-38(36)47/h5-28H,29H2,1-4H3.
What are the key properties of 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline has a molecular weight of 659.64 g/mol, XLogP of 11.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5'-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline is sourced from PubChem (CID 153486747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).