9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine

C38H29BN2OS — CID 144918559

IUPAC9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2Sc2ccccn2)c2ccccc21
InChIInChI=1S/C38H29BN2OS/c1-38(2)27-13-3-7-17-32(27)41(33-18-8-4-14-28(33)38)26-22-23-30-35(25-26)42-34-19-9-5-15-29(34)39(30)31-16-6-10-20-36(31)43-37-21-11-12-24-40-37/h3-25H,1-2H3
InChIKeyLDJPQWKQKLBSNJ-UHFFFAOYSA-N
MW572.54 g/mol
LogP7.96
Rot. Bonds4

About 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine

9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine (PubChem CID 144918559) has the molecular formula C38H29BN2OS and a molecular weight of 572.54 g/mol. Its IUPAC name is 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine.

Molecular Properties

Compound Name9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine
PubChem CID144918559
Molecular FormulaC38H29BN2OS
Molecular Weight572.54 g/mol
Exact Mass572.21
IUPAC Name9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2Sc2ccccn2)c2ccccc21
InChIInChI=1S/C38H29BN2OS/c1-38(2)27-13-3-7-17-32(27)41(33-18-8-4-14-28(33)38)26-22-23-30-35(25-26)42-34-19-9-5-15-29(34)39(30)31-16-6-10-20-36(31)43-37-21-11-12-24-40-37/h3-25H,1-2H3
InChIKeyLDJPQWKQKLBSNJ-UHFFFAOYSA-N
XLogP7.96
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine?
The IUPAC name of 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine (CID 144918559) is 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine.
What is the SMILES notation for 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine?
The canonical SMILES for 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine is CC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2Sc2ccccn2)c2ccccc21.
What is the InChIKey of 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine?
The InChIKey is LDJPQWKQKLBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29BN2OS/c1-38(2)27-13-3-7-17-32(27)41(33-18-8-4-14-28(33)38)26-22-23-30-35(25-26)42-34-19-9-5-15-29(34)39(30)31-16-6-10-20-36(31)43-37-21-11-12-24-40-37/h3-25H,1-2H3.
What are the key properties of 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine?
9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine has a molecular weight of 572.54 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-[10-(2-pyridin-2-ylsulfanylphenyl)benzo[b][1,4]benzoxaborinin-3-yl]acridine is sourced from PubChem (CID 144918559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).