1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium

C32H27BNO2+ — CID 168787603

IUPAC1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium
SMILESCc1ccccc1Oc1ccccc1B1c2ccccc2Oc2cc(C)c(-c3cccc[n+]3C)cc21
InChIInChI=1S/C32H27BNO2/c1-22-12-4-7-16-29(22)35-30-17-8-5-13-25(30)33-26-14-6-9-18-31(26)36-32-20-23(2)24(21-27(32)33)28-15-10-11-19-34(28)3/h4-21H,1-3H3/q+1
InChIKeyUEVLWMDKPARQLU-UHFFFAOYSA-N
MW468.39 g/mol
LogP5.21
Rot. Bonds4

About 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium

1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium (PubChem CID 168787603) has the molecular formula C32H27BNO2+ and a molecular weight of 468.39 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium
PubChem CID168787603
Molecular FormulaC32H27BNO2+
Molecular Weight468.39 g/mol
Exact Mass468.21
IUPAC Name1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium
SMILESCc1ccccc1Oc1ccccc1B1c2ccccc2Oc2cc(C)c(-c3cccc[n+]3C)cc21
InChIInChI=1S/C32H27BNO2/c1-22-12-4-7-16-29(22)35-30-17-8-5-13-25(30)33-26-14-6-9-18-31(26)36-32-20-23(2)24(21-27(32)33)28-15-10-11-19-34(28)3/h4-21H,1-3H3/q+1
InChIKeyUEVLWMDKPARQLU-UHFFFAOYSA-N
XLogP5.21
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium (CID 168787603) is 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium is Cc1ccccc1Oc1ccccc1B1c2ccccc2Oc2cc(C)c(-c3cccc[n+]3C)cc21.
What is the InChIKey of 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium?
The InChIKey is UEVLWMDKPARQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BNO2/c1-22-12-4-7-16-29(22)35-30-17-8-5-13-25(30)33-26-14-6-9-18-31(26)36-32-20-23(2)24(21-27(32)33)28-15-10-11-19-34(28)3/h4-21H,1-3H3/q+1.
What are the key properties of 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium?
1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium has a molecular weight of 468.39 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-10-[2-(2-methylphenoxy)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]pyridin-1-ium is sourced from PubChem (CID 168787603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).