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

C41H34BNO2 — CID 142353421

IUPAC5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C41H34BNO2/c1-40(2)41(3,4)45-42(44-40)37-25-22-28(26-43-37)38-32-18-10-12-20-34(32)39(35-21-13-11-19-33(35)38)36-24-23-29(27-14-6-5-7-15-27)30-16-8-9-17-31(30)36/h5-26H,1-4H3
InChIKeyZNOKKOXLGAXINO-UHFFFAOYSA-N
MW583.54 g/mol
LogP9.84
Rot. Bonds4

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

5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353421) has the molecular formula C41H34BNO2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID142353421
Molecular FormulaC41H34BNO2
Molecular Weight583.54 g/mol
Exact Mass583.27
IUPAC Name5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C41H34BNO2/c1-40(2)41(3,4)45-42(44-40)37-25-22-28(26-43-37)38-32-18-10-12-20-34(32)39(35-21-13-11-19-33(35)38)36-24-23-29(27-14-6-5-7-15-27)30-16-8-9-17-31(30)36/h5-26H,1-4H3
InChIKeyZNOKKOXLGAXINO-UHFFFAOYSA-N
XLogP9.84
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 59.84
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 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353421) is 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cn2)OC1(C)C.
What is the InChIKey of 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is ZNOKKOXLGAXINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BNO2/c1-40(2)41(3,4)45-42(44-40)37-25-22-28(26-43-37)38-32-18-10-12-20-34(32)39(35-21-13-11-19-33(35)38)36-24-23-29(27-14-6-5-7-15-27)30-16-8-9-17-31(30)36/h5-26H,1-4H3.
What are the key properties of 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 583.54 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).