18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene

C23H22BNO3 — CID 171613082

IUPAC18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2cccnc2O3)OC1(C)C
InChIInChI=1S/C23H22BNO3/c1-22(2)23(3,4)28-24(27-22)15-11-12-20-19(14-15)17-9-6-5-8-16(17)18-10-7-13-25-21(18)26-20/h5-14H,1-4H3
InChIKeyDSDMYYQPJUHWPF-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.82
Rot. Bonds1

About 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene

18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene (PubChem CID 171613082) has the molecular formula C23H22BNO3 and a molecular weight of 371.25 g/mol. Its IUPAC name is 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene.

Molecular Properties

Compound Name18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
PubChem CID171613082
Molecular FormulaC23H22BNO3
Molecular Weight371.25 g/mol
Exact Mass371.17
IUPAC Name18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2cccnc2O3)OC1(C)C
InChIInChI=1S/C23H22BNO3/c1-22(2)23(3,4)28-24(27-22)15-11-12-20-19(14-15)17-9-6-5-8-16(17)18-10-7-13-25-21(18)26-20/h5-14H,1-4H3
InChIKeyDSDMYYQPJUHWPF-UHFFFAOYSA-N
XLogP4.82
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)-1,3,2-dioxaborolane
CID 157187261
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 169036239
2-[2-(2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 90735136
4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
CID 153294242
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 141481952
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 177493897
4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 142602960
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
CID 154660217
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 67248701
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852

Frequently Asked Questions

What is the IUPAC name of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?
The IUPAC name of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene (CID 171613082) is 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene.
What is the SMILES notation for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?
The canonical SMILES for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene is CC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2cccnc2O3)OC1(C)C.
What is the InChIKey of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?
The InChIKey is DSDMYYQPJUHWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BNO3/c1-22(2)23(3,4)28-24(27-22)15-11-12-20-19(14-15)17-9-6-5-8-16(17)18-10-7-13-25-21(18)26-20/h5-14H,1-4H3.
What are the key properties of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene has a molecular weight of 371.25 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene is sourced from PubChem (CID 171613082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).