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

C53H46BNO2 — CID 142353449

IUPACethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6Cc6ccccc64)c4ccccc4-5)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C51H40BNO2.C2H6/c1-49(2)50(3,4)55-52(54-49)46-28-26-35(31-53-46)48-40-20-9-7-18-38(40)47(39-19-8-10-21-41(39)48)34-25-27-37-36-17-11-14-24-44(36)51(45(37)30-34)42-22-12-5-15-32(42)29-33-16-6-13-23-43(33)51;1-2/h5-28,30-31H,29H2,1-4H3;1-2H3
InChIKeyGTXAUGUKOMDVAR-UHFFFAOYSA-N
MW739.77 g/mol
LogP12.31
Rot. Bonds3

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

ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353449) has the molecular formula C53H46BNO2 and a molecular weight of 739.77 g/mol. Its IUPAC name is ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nameethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID142353449
Molecular FormulaC53H46BNO2
Molecular Weight739.77 g/mol
Exact Mass739.36
IUPAC Nameethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6Cc6ccccc64)c4ccccc4-5)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C51H40BNO2.C2H6/c1-49(2)50(3,4)55-52(54-49)46-28-26-35(31-53-46)48-40-20-9-7-18-38(40)47(39-19-8-10-21-41(39)48)34-25-27-37-36-17-11-14-24-44(36)51(45(37)30-34)42-22-12-5-15-32(42)29-33-16-6-13-23-43(33)51;1-2/h5-28,30-31H,29H2,1-4H3;1-2H3
InChIKeyGTXAUGUKOMDVAR-UHFFFAOYSA-N
XLogP12.31
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.77
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353449) is ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6Cc6ccccc64)c4ccccc4-5)c4ccccc34)cn2)OC1(C)C.
What is the InChIKey of ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is GTXAUGUKOMDVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40BNO2.C2H6/c1-49(2)50(3,4)55-52(54-49)46-28-26-35(31-53-46)48-40-20-9-7-18-38(40)47(39-19-8-10-21-41(39)48)34-25-27-37-36-17-11-14-24-44(36)51(45(37)30-34)42-22-12-5-15-32(42)29-33-16-6-13-23-43(33)51;1-2/h5-28,30-31H,29H2,1-4H3;1-2H3.
What are the key properties of ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 739.77 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).