2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C40H45B3O7 — CID 155653941

IUPAC2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3oc4cc5c(c(B6OC(C)(C)C(C)(C)O6)c4c3c2)-c2cccc3cccc-5c23)OC1(C)C
InChIInChI=1S/C40H45B3O7/c1-35(2)36(3,4)46-41(45-35)23-19-27-32-29(44-34(27)28(20-23)42-47-37(5,6)38(7,8)48-42)21-26-24-17-13-15-22-16-14-18-25(30(22)24)31(26)33(32)43-49-39(9,10)40(11,12)50-43/h13-21H,1-12H3
InChIKeyQWHUSSHWIVSBRI-UHFFFAOYSA-N
MW670.23 g/mol
LogP7.28
Rot. Bonds3

About 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155653941) has the molecular formula C40H45B3O7 and a molecular weight of 670.23 g/mol. Its IUPAC name is 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155653941
Molecular FormulaC40H45B3O7
Molecular Weight670.23 g/mol
Exact Mass670.34
IUPAC Name2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3oc4cc5c(c(B6OC(C)(C)C(C)(C)O6)c4c3c2)-c2cccc3cccc-5c23)OC1(C)C
InChIInChI=1S/C40H45B3O7/c1-35(2)36(3,4)46-41(45-35)23-19-27-32-29(44-34(27)28(20-23)42-47-37(5,6)38(7,8)48-42)21-26-24-17-13-15-22-16-14-18-25(30(22)24)31(26)33(32)43-49-39(9,10)40(11,12)50-43/h13-21H,1-12H3
InChIKeyQWHUSSHWIVSBRI-UHFFFAOYSA-N
XLogP7.28
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.23
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-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-(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
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
4,4,5,5-tetramethyl-2-(9-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 147449169
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
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
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
2-[1,3-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azulen-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101492052
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162703708
2,5-ditert-butylperylene;2-[8,11-ditert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;perylene;bis(2,5,8,11-tetratert-butylperylene);4,4,5,5-tetramethyl-2-(5,8,11-tritert-butylperylen-2-yl)-1,3,2-dioxaborolane;2,5,8-tritert-butylperylene
CID 159980923

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155653941) is 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3oc4cc5c(c(B6OC(C)(C)C(C)(C)O6)c4c3c2)-c2cccc3cccc-5c23)OC1(C)C.
What is the InChIKey of 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QWHUSSHWIVSBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45B3O7/c1-35(2)36(3,4)46-41(45-35)23-19-27-32-29(44-34(27)28(20-23)42-47-37(5,6)38(7,8)48-42)21-26-24-17-13-15-22-16-14-18-25(30(22)24)31(26)33(32)43-49-39(9,10)40(11,12)50-43/h13-21H,1-12H3.
What are the key properties of 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 670.23 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155653941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).