2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine

C29H21BN2O — CID 158047489

IUPAC2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine
SMILESc1ccc(Oc2cccc(B3c4ccccc4Cc4ccc(-c5ccccn5)cc43)c2)nc1
InChIInChI=1S/C29H21BN2O/c1-2-11-26-21(8-1)18-22-14-15-23(28-12-3-5-16-31-28)19-27(22)30(26)24-9-7-10-25(20-24)33-29-13-4-6-17-32-29/h1-17,19-20H,18H2
InChIKeyVGEOFSNOEPVNEE-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.36
Rot. Bonds4

About 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine

2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine (PubChem CID 158047489) has the molecular formula C29H21BN2O and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine.

Molecular Properties

Compound Name2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine
PubChem CID158047489
Molecular FormulaC29H21BN2O
Molecular Weight424.31 g/mol
Exact Mass424.17
IUPAC Name2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine
SMILESc1ccc(Oc2cccc(B3c4ccccc4Cc4ccc(-c5ccccn5)cc43)c2)nc1
InChIInChI=1S/C29H21BN2O/c1-2-11-26-21(8-1)18-22-14-15-23(28-12-3-5-16-31-28)19-27(22)30(26)24-9-7-10-25(20-24)33-29-13-4-6-17-32-29/h1-17,19-20H,18H2
InChIKeyVGEOFSNOEPVNEE-UHFFFAOYSA-N
XLogP4.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-pyridin-2-yloxyphenoxy)phenyl]pyridine
CID 67464516
2-pyridin-2-yloxy-6-(3-pyridin-2-yloxyphenyl)pyridine
CID 158819079
2-phenyl-6-(3-pyridin-2-ylphenoxy)pyridine
CID 58871043
2-(3-pyridin-3-yloxyphenyl)pyridine
CID 123250920
2-[3-[2-(3-methyl-2H-imidazol-1-yl)-5-phenylbenzo[b][1,4]benzophosphaborinin-10-yl]phenoxy]pyridine
CID 153494999
26,28-dipyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 5254700
3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
CID 159467919
2,3-dimethyl-6-[3-(3-pyridin-2-yloxyphenyl)benzo[b][1]benzoborol-5-yl]pyridine
CID 153421187
2-[3-(2-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562312
2-[3-[4-(4-phenylphenyl)-1H-pyrrol-2-yl]phenoxy]pyridine
CID 140818851
N-(2,3-dihydro-1H-inden-2-yl)-3-pyridin-2-yloxybenzamide
CID 90596546
(3-pyridin-2-ylphenyl) hypoiodite
CID 143814721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine?
The IUPAC name of 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine (CID 158047489) is 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine.
What is the SMILES notation for 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine?
The canonical SMILES for 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine is c1ccc(Oc2cccc(B3c4ccccc4Cc4ccc(-c5ccccn5)cc43)c2)nc1.
What is the InChIKey of 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine?
The InChIKey is VGEOFSNOEPVNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BN2O/c1-2-11-26-21(8-1)18-22-14-15-23(28-12-3-5-16-31-28)19-27(22)30(26)24-9-7-10-25(20-24)33-29-13-4-6-17-32-29/h1-17,19-20H,18H2.
What are the key properties of 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine?
2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine has a molecular weight of 424.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine is sourced from PubChem (CID 158047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).