5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C50H38BNO3 — CID 142353648

IUPAC5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C50H38BNO3/c1-48(2)49(3,4)55-51(54-48)45-28-26-32(30-52-45)47-37-18-7-5-16-35(37)46(36-17-6-8-19-38(36)47)31-25-27-34-33-15-9-10-20-39(33)50(42(34)29-31)40-21-11-13-23-43(40)53-44-24-14-12-22-41(44)50/h5-30H,1-4H3
InChIKeyBKXBTVTXWZDGOE-UHFFFAOYSA-N
MW711.67 g/mol
LogP11.49
Rot. Bonds3

About 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353648) has the molecular formula C50H38BNO3 and a molecular weight of 711.67 g/mol. Its IUPAC name is 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID142353648
Molecular FormulaC50H38BNO3
Molecular Weight711.67 g/mol
Exact Mass711.29
IUPAC Name5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C50H38BNO3/c1-48(2)49(3,4)55-51(54-48)45-28-26-32(30-52-45)47-37-18-7-5-16-35(37)46(36-17-6-8-19-38(36)47)31-25-27-34-33-15-9-10-20-39(33)50(42(34)29-31)40-21-11-13-23-43(40)53-44-24-14-12-22-41(44)50/h5-30H,1-4H3
InChIKeyBKXBTVTXWZDGOE-UHFFFAOYSA-N
XLogP11.49
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353648) is 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4ccccc34)cn2)OC1(C)C.
What is the InChIKey of 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BKXBTVTXWZDGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38BNO3/c1-48(2)49(3,4)55-51(54-48)45-28-26-32(30-52-45)47-37-18-7-5-16-35(37)46(36-17-6-8-19-38(36)47)31-25-27-34-33-15-9-10-20-39(33)50(42(34)29-31)40-21-11-13-23-43(40)53-44-24-14-12-22-41(44)50/h5-30H,1-4H3.
What are the key properties of 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 711.67 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).