2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine

C32H29BN4O — CID 153421588

IUPAC2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine
SMILESCN(C)c1ccnc(Oc2cccc(-c3ccc4c(c3)B(c3cc(N(C)C)ccn3)c3ccccc3-4)c2)c1
InChIInChI=1S/C32H29BN4O/c1-36(2)24-14-16-34-31(20-24)33-29-11-6-5-10-27(29)28-13-12-23(19-30(28)33)22-8-7-9-26(18-22)38-32-21-25(37(3)4)15-17-35-32/h5-21H,1-4H3
InChIKeyAFJOFGFBMDVZPN-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.56
Rot. Bonds6

About 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine

2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine (PubChem CID 153421588) has the molecular formula C32H29BN4O and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine
PubChem CID153421588
Molecular FormulaC32H29BN4O
Molecular Weight496.42 g/mol
Exact Mass496.24
IUPAC Name2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine
SMILESCN(C)c1ccnc(Oc2cccc(-c3ccc4c(c3)B(c3cc(N(C)C)ccn3)c3ccccc3-4)c2)c1
InChIInChI=1S/C32H29BN4O/c1-36(2)24-14-16-34-31(20-24)33-29-11-6-5-10-27(29)28-13-12-23(19-30(28)33)22-8-7-9-26(18-22)38-32-21-25(37(3)4)15-17-35-32/h5-21H,1-4H3
InChIKeyAFJOFGFBMDVZPN-UHFFFAOYSA-N
XLogP4.56
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine with MolForge

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Related Compounds

2,3-dimethyl-6-[3-(3-pyridin-2-yloxyphenyl)benzo[b][1]benzoborol-5-yl]pyridine
CID 153421187
N,N-dimethyl-2-[3-[5-(4-methyl-2-pyridinyl)benzo[b][1]benzobismol-3-yl]phenoxy]pyridin-4-amine
CID 153421745
N,N-dimethyl-2-[3-[5-(4-methyl-2-pyridinyl)-5-oxobenzo[b]phosphindol-3-yl]phenoxy]pyridin-4-amine
CID 153421803
N,N-dimethyl-3-(4-phenoxyphenyl)aniline
CID 57177626
2-[4-phenyl-6-[3-[(4-phenyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]phenol
CID 153303984
3-methyl-2-[3-(3-pyridin-2-yloxyphenyl)benzo[b][1]benzobismol-5-yl]pyridine
CID 153421691
N-methyl-2-(3-phenoxyphenoxy)pyridin-4-amine
CID 175086135
2-[3-[4-(4-phenylphenyl)-1H-pyrrol-2-yl]phenoxy]pyridine
CID 140818851
[dimethylamino-[[4-(dimethylamino)-2-pyridinyl]oxy]methylidene]-dimethylazanium
CID 158823992
2-[3-(3-pyridin-2-yloxyphenoxy)phenyl]pyridine
CID 67464516
N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline
CID 168758393
2-[4-phenyl-6-(3-pyridin-2-yloxyphenyl)-2-pyridinyl]phenol
CID 153304016

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine?
The IUPAC name of 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine (CID 153421588) is 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine.
What is the SMILES notation for 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine?
The canonical SMILES for 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine is CN(C)c1ccnc(Oc2cccc(-c3ccc4c(c3)B(c3cc(N(C)C)ccn3)c3ccccc3-4)c2)c1.
What is the InChIKey of 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine?
The InChIKey is AFJOFGFBMDVZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN4O/c1-36(2)24-14-16-34-31(20-24)33-29-11-6-5-10-27(29)28-13-12-23(19-30(28)33)22-8-7-9-26(18-22)38-32-21-25(37(3)4)15-17-35-32/h5-21H,1-4H3.
What are the key properties of 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine?
2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine has a molecular weight of 496.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[4-(dimethylamino)-2-pyridinyl]oxy]phenyl]benzo[b][1]benzoborol-5-yl]-N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 153421588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).