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

C36H31BN2O2 — CID 140885089

IUPAC3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine
SMILESCC1(C)OB(c2c3ccccc3c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c3ccccc23)OC1(C)C
InChIInChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)34-31-15-7-5-13-29(31)33(30-14-6-8-16-32(30)34)28-20-26(24-11-9-17-38-22-24)19-27(21-28)25-12-10-18-39-23-25/h5-23H,1-4H3
InChIKeyRHPVOLMYTFBHIN-UHFFFAOYSA-N
MW534.47 g/mol
LogP8.08
Rot. Bonds4

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

3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine (PubChem CID 140885089) has the molecular formula C36H31BN2O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine
PubChem CID140885089
Molecular FormulaC36H31BN2O2
Molecular Weight534.47 g/mol
Exact Mass534.25
IUPAC Name3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine
SMILESCC1(C)OB(c2c3ccccc3c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c3ccccc23)OC1(C)C
InChIInChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)34-31-15-7-5-13-29(31)33(30-14-6-8-16-32(30)34)28-20-26(24-11-9-17-38-22-24)19-27(21-28)25-12-10-18-39-23-25/h5-23H,1-4H3
InChIKeyRHPVOLMYTFBHIN-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 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine?
The IUPAC name of 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine (CID 140885089) is 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine is CC1(C)OB(c2c3ccccc3c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c3ccccc23)OC1(C)C.
What is the InChIKey of 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine?
The InChIKey is RHPVOLMYTFBHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)34-31-15-7-5-13-29(31)33(30-14-6-8-16-32(30)34)28-20-26(24-11-9-17-38-22-24)19-27(21-28)25-12-10-18-39-23-25/h5-23H,1-4H3.
What are the key properties of 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine?
3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]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 3-[3-pyridin-3-yl-5-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]pyridine is sourced from PubChem (CID 140885089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).