4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane

C28H23BO3 — CID 174079288

IUPAC4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3c4c(cccc4c2)-c2ccc4oc5ccccc5c4c2-3)OC1(C)C
InChIInChI=1S/C28H23BO3/c1-27(2)28(3,4)32-29(31-27)17-14-16-8-7-10-18-19-12-13-23-26(25(19)21(15-17)24(16)18)20-9-5-6-11-22(20)30-23/h5-15H,1-4H3
InChIKeyGBFAQJPPHRPWTD-UHFFFAOYSA-N
MW418.30 g/mol
LogP6.69
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane (PubChem CID 174079288) has the molecular formula C28H23BO3 and a molecular weight of 418.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane
PubChem CID174079288
Molecular FormulaC28H23BO3
Molecular Weight418.30 g/mol
Exact Mass418.17
IUPAC Name4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3c4c(cccc4c2)-c2ccc4oc5ccccc5c4c2-3)OC1(C)C
InChIInChI=1S/C28H23BO3/c1-27(2)28(3,4)32-29(31-27)17-14-16-8-7-10-18-19-12-13-23-26(25(19)21(15-17)24(16)18)20-9-5-6-11-22(20)30-23/h5-15H,1-4H3
InChIKeyGBFAQJPPHRPWTD-UHFFFAOYSA-N
XLogP6.69
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-17-yl)-1,3,2-dioxaborolane
CID 174079232
4,4,5,5-tetramethyl-2-(9-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 147449169
2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002794
4,4,5,5-tetramethyl-2-(1-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 158470741
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
2-[4-[1-(1-dibenzofuran-4-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149342660
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954
4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane
CID 58233478

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane (CID 174079288) is 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cc3c4c(cccc4c2)-c2ccc4oc5ccccc5c4c2-3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane?
The InChIKey is GBFAQJPPHRPWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BO3/c1-27(2)28(3,4)32-29(31-27)17-14-16-8-7-10-18-19-12-13-23-26(25(19)21(15-17)24(16)18)20-9-5-6-11-22(20)30-23/h5-15H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane has a molecular weight of 418.30 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 174079288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).