4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane

C30H27BO3 — CID 140845280

IUPAC4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cccc4c3-c3ccccc3Oc3ccccc3-4)c2)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)21-12-9-11-20(19-21)22-15-10-16-24-23-13-5-7-17-26(23)32-27-18-8-6-14-25(27)28(22)24/h5-19H,1-4H3
InChIKeyVSUAVDWUWXXUCM-UHFFFAOYSA-N
MW446.36 g/mol
LogP7.09
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 140845280) has the molecular formula C30H27BO3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID140845280
Molecular FormulaC30H27BO3
Molecular Weight446.36 g/mol
Exact Mass446.21
IUPAC Name4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cccc4c3-c3ccccc3Oc3ccccc3-4)c2)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)21-12-9-11-20(19-21)22-15-10-16-24-23-13-5-7-17-26(23)32-27-18-8-6-14-25(27)28(22)24/h5-19H,1-4H3
InChIKeyVSUAVDWUWXXUCM-UHFFFAOYSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 57.09
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-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
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
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-[3-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153370184
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163893733
4,4,5,5-tetramethyl-2-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 167454708
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane (CID 140845280) is 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cccc4c3-c3ccccc3Oc3ccccc3-4)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is VSUAVDWUWXXUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)21-12-9-11-20(19-21)22-15-10-16-24-23-13-5-7-17-26(23)32-27-18-8-6-14-25(27)28(22)24/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 446.36 g/mol, XLogP of 7.09, 2 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-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140845280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).