pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane

C30H32B2N2O2S3 — CID 46175614

IUPACpyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane
SMILESc1cc(B(OCC2CCCN2)c2ccc3sc4ccc(B(OCC5CCCN5)c5ccsc5)cc4c3c2)cs1
InChIInChI=1S/C30H32B2N2O2S3/c1-3-25(33-11-1)17-35-31(23-9-13-37-19-23)21-5-7-29-27(15-21)28-16-22(6-8-30(28)39-29)32(24-10-14-38-20-24)36-18-26-4-2-12-34-26/h5-10,13-16,19-20,25-26,33-34H,1-4,11-12,17-18H2
InChIKeySFDFWTATTLJFNY-UHFFFAOYSA-N
MW570.42 g/mol
LogP3.93
Rot. Bonds10

About pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane

pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane (PubChem CID 46175614) has the molecular formula C30H32B2N2O2S3 and a molecular weight of 570.42 g/mol. Its IUPAC name is pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane.

Molecular Properties

Compound Namepyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane
PubChem CID46175614
Molecular FormulaC30H32B2N2O2S3
Molecular Weight570.42 g/mol
Exact Mass570.18
IUPAC Namepyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane
SMILESc1cc(B(OCC2CCCN2)c2ccc3sc4ccc(B(OCC5CCCN5)c5ccsc5)cc4c3c2)cs1
InChIInChI=1S/C30H32B2N2O2S3/c1-3-25(33-11-1)17-35-31(23-9-13-37-19-23)21-5-7-29-27(15-21)28-16-22(6-8-30(28)39-29)32(24-10-14-38-20-24)36-18-26-4-2-12-34-26/h5-10,13-16,19-20,25-26,33-34H,1-4,11-12,17-18H2
InChIKeySFDFWTATTLJFNY-UHFFFAOYSA-N
XLogP3.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol
CID 59273428
piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane
CID 101217839
2-(1-benzothiophen-3-ylmethoxymethyl)pyrrolidine
CID 63738091
(2S)-2-(thiophen-2-ylmethoxymethyl)pyrrolidine
CID 102820124
2-[(5-bromothiophen-2-yl)methoxymethyl]pyrrolidine
CID 62335092
(2S)-2-[[4-(2-thiophen-3-ylphenoxy)phenoxy]methyl]piperidine
CID 68996231
(2R)-2-[[(1S)-1-thiophen-2-ylethoxy]methyl]pyrrolidine
CID 97162429
2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 22456719
(2R)-2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 102820118
bis(3-chlorophenyl)-(2-piperidin-2-ylethoxy)borane
CID 11068441
N-ethyl-N-(pyrrolidin-2-ylmethyl)-2-thiophen-3-ylethanamine
CID 106615069
2-pyrrolidin-2-yl-N-thiophen-3-ylacetamide;hydrochloride
CID 119788965

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane?
The IUPAC name of pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane (CID 46175614) is pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane.
What is the SMILES notation for pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane?
The canonical SMILES for pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane is c1cc(B(OCC2CCCN2)c2ccc3sc4ccc(B(OCC5CCCN5)c5ccsc5)cc4c3c2)cs1.
What is the InChIKey of pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane?
The InChIKey is SFDFWTATTLJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32B2N2O2S3/c1-3-25(33-11-1)17-35-31(23-9-13-37-19-23)21-5-7-29-27(15-21)28-16-22(6-8-30(28)39-29)32(24-10-14-38-20-24)36-18-26-4-2-12-34-26/h5-10,13-16,19-20,25-26,33-34H,1-4,11-12,17-18H2.
What are the key properties of pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane?
pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane has a molecular weight of 570.42 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane is sourced from PubChem (CID 46175614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).