2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine

C46H36BN3O3 — CID 146846072

IUPAC2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc4O3)c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C46H36BN3O3/c1-44(2)45(3,4)53-47(52-44)31-20-22-43-37(28-31)46(34-15-7-5-13-32(34)33-14-6-8-16-35(33)46)36-25-29(19-21-42(36)51-43)30-26-40(38-17-9-11-23-48-38)50-41(27-30)39-18-10-12-24-49-39/h5-28H,1-4H3
InChIKeySHCHURVWAZJJRS-UHFFFAOYSA-N
MW689.62 g/mol
LogP9.64
Rot. Bonds4

About 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine

2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine (PubChem CID 146846072) has the molecular formula C46H36BN3O3 and a molecular weight of 689.62 g/mol. Its IUPAC name is 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine.

Molecular Properties

Compound Name2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine
PubChem CID146846072
Molecular FormulaC46H36BN3O3
Molecular Weight689.62 g/mol
Exact Mass689.28
IUPAC Name2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc4O3)c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C46H36BN3O3/c1-44(2)45(3,4)53-47(52-44)31-20-22-43-37(28-31)46(34-15-7-5-13-32(34)33-14-6-8-16-35(33)46)36-25-29(19-21-42(36)51-43)30-26-40(38-17-9-11-23-48-38)50-41(27-30)39-18-10-12-24-49-39/h5-28H,1-4H3
InChIKeySHCHURVWAZJJRS-UHFFFAOYSA-N
XLogP9.64
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.62
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine?
The IUPAC name of 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine (CID 146846072) is 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine.
What is the SMILES notation for 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine?
The canonical SMILES for 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine is CC1(C)OB(c2ccc3c(c2)C2(c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine?
The InChIKey is SHCHURVWAZJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BN3O3/c1-44(2)45(3,4)53-47(52-44)31-20-22-43-37(28-31)46(34-15-7-5-13-32(34)33-14-6-8-16-35(33)46)36-25-29(19-21-42(36)51-43)30-26-40(38-17-9-11-23-48-38)50-41(27-30)39-18-10-12-24-49-39/h5-28H,1-4H3.
What are the key properties of 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine?
2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine has a molecular weight of 689.62 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine is sourced from PubChem (CID 146846072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).