4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane

C43H35BO2 — CID 142741806

IUPAC4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c43)cc2)OC1(C)C
InChIInChI=1S/C43H35BO2/c1-41(2)42(3,4)46-44(45-41)30-24-22-29(23-25-30)43(28-14-6-5-7-15-28)38-21-13-12-19-34(38)37-27-26-36-33-18-9-8-16-31(33)32-17-10-11-20-35(32)39(36)40(37)43/h5-27H,1-4H3
InChIKeyIFUHCVYYMAKDEM-UHFFFAOYSA-N
MW594.56 g/mol
LogP9.81
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 142741806) has the molecular formula C43H35BO2 and a molecular weight of 594.56 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane
PubChem CID142741806
Molecular FormulaC43H35BO2
Molecular Weight594.56 g/mol
Exact Mass594.27
IUPAC Name4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c43)cc2)OC1(C)C
InChIInChI=1S/C43H35BO2/c1-41(2)42(3,4)46-44(45-41)30-24-22-29(23-25-30)43(28-14-6-5-7-15-28)38-21-13-12-19-34(38)37-27-26-36-33-18-9-8-16-31(33)32-17-10-11-20-35(32)39(36)40(37)43/h5-27H,1-4H3
InChIKeyIFUHCVYYMAKDEM-UHFFFAOYSA-N
XLogP9.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164817103
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
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
4-[9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]pyridine
CID 142384799
4,4,5,5-tetramethyl-2-[17'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-1,3,2-dioxaborolane
CID 153279818
9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane
CID 144990099
3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159479707
2-[4-[3-[9-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]fluoren-9-yl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143873591
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-9,15'-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
9-(9,9-diphenylfluoren-3-yl)carbazole;9-(9,9-diphenylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157054695
2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802834

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane (CID 142741806) is 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c43)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is IFUHCVYYMAKDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BO2/c1-41(2)42(3,4)46-44(45-41)30-24-22-29(23-25-30)43(28-14-6-5-7-15-28)38-21-13-12-19-34(38)37-27-26-36-33-18-9-8-16-31(33)32-17-10-11-20-35(32)39(36)40(37)43/h5-27H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 594.56 g/mol, XLogP of 9.81, 3 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-(16-phenyl-16-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 142741806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).