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

C46H36BNO3 — CID 153486710

IUPAC1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cccc3c2Oc2c(-c4cccc(-c5nccc6ccccc56)c4)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C46H36BNO3/c1-44(2)45(3,4)51-47(50-44)40-25-13-24-39-43(40)49-42-33(30-15-11-16-31(28-30)41-32-17-6-5-14-29(32)26-27-48-41)20-12-23-38(42)46(39)36-21-9-7-18-34(36)35-19-8-10-22-37(35)46/h5-28H,1-4H3
InChIKeyACRXLUXOFDBZMQ-UHFFFAOYSA-N
MW661.61 g/mol
LogP10.34
Rot. Bonds3

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

1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline (PubChem CID 153486710) has the molecular formula C46H36BNO3 and a molecular weight of 661.61 g/mol. Its IUPAC name is 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
PubChem CID153486710
Molecular FormulaC46H36BNO3
Molecular Weight661.61 g/mol
Exact Mass661.28
IUPAC Name1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cccc3c2Oc2c(-c4cccc(-c5nccc6ccccc56)c4)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C46H36BNO3/c1-44(2)45(3,4)51-47(50-44)40-25-13-24-39-43(40)49-42-33(30-15-11-16-31(28-30)41-32-17-6-5-14-29(32)26-27-48-41)20-12-23-38(42)46(39)36-21-9-7-18-34(36)35-19-8-10-22-37(35)46/h5-28H,1-4H3
InChIKeyACRXLUXOFDBZMQ-UHFFFAOYSA-N
XLogP10.34
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 510.34
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 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline (CID 153486710) is 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline is CC1(C)OB(c2cccc3c2Oc2c(-c4cccc(-c5nccc6ccccc56)c4)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
The InChIKey is ACRXLUXOFDBZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BNO3/c1-44(2)45(3,4)51-47(50-44)40-25-13-24-39-43(40)49-42-33(30-15-11-16-31(28-30)41-32-17-6-5-14-29(32)26-27-48-41)20-12-23-38(42)46(39)36-21-9-7-18-34(36)35-19-8-10-22-37(35)46/h5-28H,1-4H3.
What are the key properties of 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline?
1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline has a molecular weight of 661.61 g/mol, XLogP of 10.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline is sourced from PubChem (CID 153486710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).