2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine

C30H27BN2O2 — CID 140782498

IUPAC2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine
SMILESCC1(C)OB(c2c3ccccc3c(-c3cccc(-c4ccncc4)n3)c3ccccc23)OC1(C)C
InChIInChI=1S/C30H27BN2O2/c1-29(2)30(3,4)35-31(34-29)28-23-12-7-5-10-21(23)27(22-11-6-8-13-24(22)28)26-15-9-14-25(33-26)20-16-18-32-19-17-20/h5-19H,1-4H3
InChIKeyUJMCKGOGMMBPSN-UHFFFAOYSA-N
MW458.37 g/mol
LogP6.42
Rot. Bonds3

About 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine

2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine (PubChem CID 140782498) has the molecular formula C30H27BN2O2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine.

Molecular Properties

Compound Name2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine
PubChem CID140782498
Molecular FormulaC30H27BN2O2
Molecular Weight458.37 g/mol
Exact Mass458.22
IUPAC Name2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine
SMILESCC1(C)OB(c2c3ccccc3c(-c3cccc(-c4ccncc4)n3)c3ccccc23)OC1(C)C
InChIInChI=1S/C30H27BN2O2/c1-29(2)30(3,4)35-31(34-29)28-23-12-7-5-10-21(23)27(22-11-6-8-13-24(22)28)26-15-9-14-25(33-26)20-16-18-32-19-17-20/h5-19H,1-4H3
InChIKeyUJMCKGOGMMBPSN-UHFFFAOYSA-N
XLogP6.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 56.42
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 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine?
The IUPAC name of 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine (CID 140782498) is 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine.
What is the SMILES notation for 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine?
The canonical SMILES for 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine is CC1(C)OB(c2c3ccccc3c(-c3cccc(-c4ccncc4)n3)c3ccccc23)OC1(C)C.
What is the InChIKey of 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine?
The InChIKey is UJMCKGOGMMBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN2O2/c1-29(2)30(3,4)35-31(34-29)28-23-12-7-5-10-21(23)27(22-11-6-8-13-24(22)28)26-15-9-14-25(33-26)20-16-18-32-19-17-20/h5-19H,1-4H3.
What are the key properties of 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine?
2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine has a molecular weight of 458.37 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]pyridine is sourced from PubChem (CID 140782498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).