4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane

C26H31BO2 — CID 140808883

IUPAC4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)C24CCCC2(CCC4)c2ccccc2-3)OC1(C)C
InChIInChI=1S/C26H31BO2/c1-23(2)24(3,4)29-27(28-23)18-11-12-20-19-9-5-6-10-21(19)25-13-7-15-26(25,16-8-14-25)22(20)17-18/h5-6,9-12,17H,7-8,13-16H2,1-4H3
InChIKeyMNURXRBWMZDYPU-UHFFFAOYSA-N
MW386.34 g/mol
LogP5.51
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane (PubChem CID 140808883) has the molecular formula C26H31BO2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane
PubChem CID140808883
Molecular FormulaC26H31BO2
Molecular Weight386.34 g/mol
Exact Mass386.24
IUPAC Name4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)C24CCCC2(CCC4)c2ccccc2-3)OC1(C)C
InChIInChI=1S/C26H31BO2/c1-23(2)24(3,4)29-27(28-23)18-11-12-20-19-9-5-6-10-21(19)25-13-7-15-26(25,16-8-14-25)22(20)17-18/h5-6,9-12,17H,7-8,13-16H2,1-4H3
InChIKeyMNURXRBWMZDYPU-UHFFFAOYSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519746
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
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240
2-(9',9'-dimethylspiro[cyclohexane-1,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene]-6'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519765
4,4,5,5-tetramethyl-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,2-dioxaborolane
CID 155639948
4,4,5,5-tetramethyl-2-[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 59512924
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 171832539
4,4,5,5-tetramethyl-2-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-yl-1,3,2-dioxaborolane
CID 147762758
2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59801291
2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802834
4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane
CID 140768909

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane (CID 140808883) is 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)C24CCCC2(CCC4)c2ccccc2-3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane?
The InChIKey is MNURXRBWMZDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BO2/c1-23(2)24(3,4)29-27(28-23)18-11-12-20-19-9-5-6-10-21(19)25-13-7-15-26(25,16-8-14-25)22(20)17-18/h5-6,9-12,17H,7-8,13-16H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane has a molecular weight of 386.34 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 140808883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).