5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene

C28H23BO3S — CID 162700659

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene
SMILESCC1(C)OB(c2ccc3sc4ccc5oc6cc7ccccc7cc6c5c4c3c2)OC1(C)C
InChIInChI=1S/C28H23BO3S/c1-27(2)28(3,4)32-29(31-27)18-9-11-23-20(15-18)26-24(33-23)12-10-21-25(26)19-13-16-7-5-6-8-17(16)14-22(19)30-21/h5-15H,1-4H3
InChIKeyTXAPGDICXFJZCN-UHFFFAOYSA-N
MW450.37 g/mol
LogP7.41
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene (PubChem CID 162700659) has the molecular formula C28H23BO3S and a molecular weight of 450.37 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene
PubChem CID162700659
Molecular FormulaC28H23BO3S
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene
SMILESCC1(C)OB(c2ccc3sc4ccc5oc6cc7ccccc7cc6c5c4c3c2)OC1(C)C
InChIInChI=1S/C28H23BO3S/c1-27(2)28(3,4)32-29(31-27)18-9-11-23-20(15-18)26-24(33-23)12-10-21-25(26)19-13-16-7-5-6-8-17(16)14-22(19)30-21/h5-15H,1-4H3
InChIKeyTXAPGDICXFJZCN-UHFFFAOYSA-N
XLogP7.41
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene with MolForge

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Related Compounds

2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164999247
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
CID 140853408
4,4,5,5-tetramethyl-2-naphtho[3,2-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 131744275
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-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane
CID 176840847
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
2-([1]benzofuro[5,4-b][1]benzofuran-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174266516
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene (CID 162700659) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene is CC1(C)OB(c2ccc3sc4ccc5oc6cc7ccccc7cc6c5c4c3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene?
The InChIKey is TXAPGDICXFJZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BO3S/c1-27(2)28(3,4)32-29(31-27)18-9-11-23-20(15-18)26-24(33-23)12-10-21-25(26)19-13-16-7-5-6-8-17(16)14-22(19)30-21/h5-15H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene has a molecular weight of 450.37 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 162700659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).