9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane

C25H25B3O7 — CID 589657

IUPAC9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane
SMILESCOC1OC2COB(c3ccccc3)OC2C2OB(c3ccccc3)OB(c3ccccc3)OC12
InChIInChI=1S/C25H25B3O7/c1-29-25-24-23(22-21(31-25)17-30-26(32-22)18-11-5-2-6-12-18)33-27(19-13-7-3-8-14-19)35-28(34-24)20-15-9-4-10-16-20/h2-16,21-25H,17H2,1H3
InChIKeyUAUIBEMOZWAPGT-UHFFFAOYSA-N
MW469.90 g/mol
LogP0.76
Rot. Bonds4

About 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane

9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane (PubChem CID 589657) has the molecular formula C25H25B3O7 and a molecular weight of 469.90 g/mol. Its IUPAC name is 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane.

Molecular Properties

Compound Name9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane
PubChem CID589657
Molecular FormulaC25H25B3O7
Molecular Weight469.90 g/mol
Exact Mass470.19
IUPAC Name9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane
SMILESCOC1OC2COB(c3ccccc3)OC2C2OB(c3ccccc3)OB(c3ccccc3)OC12
InChIInChI=1S/C25H25B3O7/c1-29-25-24-23(22-21(31-25)17-30-26(32-22)18-11-5-2-6-12-18)33-27(19-13-7-3-8-14-19)35-28(34-24)20-15-9-4-10-16-20/h2-16,21-25H,17H2,1H3
InChIKeyUAUIBEMOZWAPGT-UHFFFAOYSA-N
XLogP0.76
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane with MolForge

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Related Compounds

7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
CID 589798
(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
CID 16678015
(4S,5S)-2-phenyl-4,5-bis[(4R)-2-phenyl-1,3,2-dioxaborolan-4-yl]-1,3,2-dioxaborolane
CID 124930928
(4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 101263437
(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
CID 10542649
2-phenyl-1,3,2-dioxaborinan-5-ol
CID 25062374
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane
CID 177091205
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane?
The IUPAC name of 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane (CID 589657) is 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane.
What is the SMILES notation for 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane?
The canonical SMILES for 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane is COC1OC2COB(c3ccccc3)OC2C2OB(c3ccccc3)OB(c3ccccc3)OC12.
What is the InChIKey of 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane?
The InChIKey is UAUIBEMOZWAPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25B3O7/c1-29-25-24-23(22-21(31-25)17-30-26(32-22)18-11-5-2-6-12-18)33-27(19-13-7-3-8-14-19)35-28(34-24)20-15-9-4-10-16-20/h2-16,21-25H,17H2,1H3.
What are the key properties of 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane?
9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane has a molecular weight of 469.90 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane is sourced from PubChem (CID 589657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).