7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane

C19H20B2O6 — CID 589798

IUPAC7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
SMILESCOC1OC2COB(c3ccccc3)OC2C2OB(c3ccccc3)OC12
InChIInChI=1S/C19H20B2O6/c1-22-19-18-17(26-21(27-18)14-10-6-3-7-11-14)16-15(24-19)12-23-20(25-16)13-8-4-2-5-9-13/h2-11,15-19H,12H2,1H3
InChIKeyNDKCZKPXVMHTRD-UHFFFAOYSA-N
MW365.99 g/mol
LogP0.35
Rot. Bonds3

About 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane

7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane (PubChem CID 589798) has the molecular formula C19H20B2O6 and a molecular weight of 365.99 g/mol. Its IUPAC name is 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
PubChem CID589798
Molecular FormulaC19H20B2O6
Molecular Weight365.99 g/mol
Exact Mass366.14
IUPAC Name7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
SMILESCOC1OC2COB(c3ccccc3)OC2C2OB(c3ccccc3)OC12
InChIInChI=1S/C19H20B2O6/c1-22-19-18-17(26-21(27-18)14-10-6-3-7-11-14)16-15(24-19)12-23-20(25-16)13-8-4-2-5-9-13/h2-11,15-19H,12H2,1H3
InChIKeyNDKCZKPXVMHTRD-UHFFFAOYSA-N
XLogP0.35
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.99
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
CID 124629415
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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane?
The IUPAC name of 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane (CID 589798) is 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane is COC1OC2COB(c3ccccc3)OC2C2OB(c3ccccc3)OC12.
What is the InChIKey of 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane?
The InChIKey is NDKCZKPXVMHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20B2O6/c1-22-19-18-17(26-21(27-18)14-10-6-3-7-11-14)16-15(24-19)12-23-20(25-16)13-8-4-2-5-9-13/h2-11,15-19H,12H2,1H3.
What are the key properties of 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane?
7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane has a molecular weight of 365.99 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).