2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline

C31H26BNO2 — CID 90362617

IUPAC2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline
SMILESCC1(C)OB(c2cc3ccc4cc(-c5ccc6ccccc6n5)cc5ccc(c2)c3c45)OC1(C)C
InChIInChI=1S/C31H26BNO2/c1-30(2)31(3,4)35-32(34-30)25-17-22-11-9-20-15-24(16-21-10-12-23(18-25)29(22)28(20)21)27-14-13-19-7-5-6-8-26(19)33-27/h5-18H,1-4H3
InChIKeyXQVXTOIXPLPXBA-UHFFFAOYSA-N
MW455.37 g/mol
LogP7.10
Rot. Bonds2

About 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline

2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline (PubChem CID 90362617) has the molecular formula C31H26BNO2 and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline.

Molecular Properties

Compound Name2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline
PubChem CID90362617
Molecular FormulaC31H26BNO2
Molecular Weight455.37 g/mol
Exact Mass455.21
IUPAC Name2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline
SMILESCC1(C)OB(c2cc3ccc4cc(-c5ccc6ccccc6n5)cc5ccc(c2)c3c45)OC1(C)C
InChIInChI=1S/C31H26BNO2/c1-30(2)31(3,4)35-32(34-30)25-17-22-11-9-20-15-24(16-21-10-12-23(18-25)29(22)28(20)21)27-14-13-19-7-5-6-8-26(19)33-27/h5-18H,1-4H3
InChIKeyXQVXTOIXPLPXBA-UHFFFAOYSA-N
XLogP7.10
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 57.10
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline?
The IUPAC name of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline (CID 90362617) is 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline.
What is the SMILES notation for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline?
The canonical SMILES for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline is CC1(C)OB(c2cc3ccc4cc(-c5ccc6ccccc6n5)cc5ccc(c2)c3c45)OC1(C)C.
What is the InChIKey of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline?
The InChIKey is XQVXTOIXPLPXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BNO2/c1-30(2)31(3,4)35-32(34-30)25-17-22-11-9-20-15-24(16-21-10-12-23(18-25)29(22)28(20)21)27-14-13-19-7-5-6-8-26(19)33-27/h5-18H,1-4H3.
What are the key properties of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline?
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline has a molecular weight of 455.37 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]quinoline is sourced from PubChem (CID 90362617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).