5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C36H31BN2O2 — CID 142353676

IUPAC5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4cc(-c5ccncc5)ccc34)cn2)OC1(C)C
InChIInChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)32-17-15-27(23-39-32)34-29-13-9-8-12-28(29)33(25-10-6-5-7-11-25)31-22-26(14-16-30(31)34)24-18-20-38-21-19-24/h5-23H,1-4H3
InChIKeyLINOMWNXQFODST-UHFFFAOYSA-N
MW534.47 g/mol
LogP8.08
Rot. Bonds4

About 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353676) has the molecular formula C36H31BN2O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID142353676
Molecular FormulaC36H31BN2O2
Molecular Weight534.47 g/mol
Exact Mass534.25
IUPAC Name5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4cc(-c5ccncc5)ccc34)cn2)OC1(C)C
InChIInChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)32-17-15-27(23-39-32)34-29-13-9-8-12-28(29)33(25-10-6-5-7-11-25)31-22-26(14-16-30(31)34)24-18-20-38-21-19-24/h5-23H,1-4H3
InChIKeyLINOMWNXQFODST-UHFFFAOYSA-N
XLogP8.08
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 58.08
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-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353676) is 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4cc(-c5ccncc5)ccc34)cn2)OC1(C)C.
What is the InChIKey of 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LINOMWNXQFODST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)32-17-15-27(23-39-32)34-29-13-9-8-12-28(29)33(25-10-6-5-7-11-25)31-22-26(14-16-30(31)34)24-18-20-38-21-19-24/h5-23H,1-4H3.
What are the key properties of 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 534.47 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-phenyl-3-pyridin-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).