CID 123886425

C25H40B2NO4 — CID 123886425

IUPAC—
SMILESCN1CCCC12CCc1c([B]OC(C)(C)C(C)(C)O)ccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C25H40B2NO4/c1-21(2,29)22(3,4)30-26-18-11-12-19(27-31-23(5,6)24(7,8)32-27)20-17(18)13-15-25(20)14-10-16-28(25)9/h11-12,29H,10,13-16H2,1-9H3
InChIKeyJAWOGJPVHGRHSQ-UHFFFAOYSA-N
MW440.22 g/mol
LogP2.66
Rot. Bonds5

About CID 123886425

CID 123886425 (PubChem CID 123886425) has the molecular formula C25H40B2NO4 and a molecular weight of 440.22 g/mol.

Molecular Properties

Compound NameCID 123886425
PubChem CID123886425
Molecular FormulaC25H40B2NO4
Molecular Weight440.22 g/mol
Exact Mass440.31
IUPAC Name—
SMILESCN1CCCC12CCc1c([B]OC(C)(C)C(C)(C)O)ccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C25H40B2NO4/c1-21(2,29)22(3,4)30-26-18-11-12-19(27-31-23(5,6)24(7,8)32-27)20-17(18)13-15-25(20)14-10-16-28(25)9/h11-12,29H,10,13-16H2,1-9H3
InChIKeyJAWOGJPVHGRHSQ-UHFFFAOYSA-N
XLogP2.66
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]
CID 118314321
1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]
CID 123399944
CID 153293117
CID 153293117
CID 175613158
CID 175613158
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-ol
CID 166152937
CID 90090615
CID 90090615
1,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 127263564
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]piperidine
CID 123993987
tert-butyl 2-[2-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 158191258
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
CID 170778351
CID 170778351
tert-butyl 2-[[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140881929

Frequently Asked Questions

What is the IUPAC name of CID 123886425?
The IUPAC name of CID 123886425 (CID 123886425) is not available.
What is the SMILES notation for CID 123886425?
The canonical SMILES for CID 123886425 is CN1CCCC12CCc1c([B]OC(C)(C)C(C)(C)O)ccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of CID 123886425?
The InChIKey is JAWOGJPVHGRHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40B2NO4/c1-21(2,29)22(3,4)30-26-18-11-12-19(27-31-23(5,6)24(7,8)32-27)20-17(18)13-15-25(20)14-10-16-28(25)9/h11-12,29H,10,13-16H2,1-9H3.
What are the key properties of CID 123886425?
CID 123886425 has a molecular weight of 440.22 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123886425 is sourced from PubChem (CID 123886425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).