4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane

C41H31BO2 — CID 140873235

IUPAC4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)OC1(C)C
InChIInChI=1S/C41H31BO2/c1-39(2)40(3,4)44-42(43-39)24-20-21-35-31(22-24)27-14-7-9-18-33(27)41(35)34-19-10-8-15-29(34)38-30-17-11-16-28-25-12-5-6-13-26(25)32(37(28)30)23-36(38)41/h5-23H,1-4H3
InChIKeyXAHSDZCAILLITG-UHFFFAOYSA-N
MW566.51 g/mol
LogP9.13
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane (PubChem CID 140873235) has the molecular formula C41H31BO2 and a molecular weight of 566.51 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane
PubChem CID140873235
Molecular FormulaC41H31BO2
Molecular Weight566.51 g/mol
Exact Mass566.24
IUPAC Name4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)OC1(C)C
InChIInChI=1S/C41H31BO2/c1-39(2)40(3,4)44-42(43-39)24-20-21-35-31(22-24)27-14-7-9-18-33(27)41(35)34-19-10-8-15-29(34)38-30-17-11-16-28-25-12-5-6-13-26(25)32(37(28)30)23-36(38)41/h5-23H,1-4H3
InChIKeyXAHSDZCAILLITG-UHFFFAOYSA-N
XLogP9.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 59.13
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-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

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-[17'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-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 153279811
spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]
CID 58390351
2-(3',3'-dimethylspiro[fluorene-9,24'-hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163832055
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
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-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
2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142347613
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,2-dioxaborolane
CID 147965610
4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 142602960
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
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-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane (CID 140873235) is 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane?
The InChIKey is XAHSDZCAILLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31BO2/c1-39(2)40(3,4)44-42(43-39)24-20-21-35-31(22-24)27-14-7-9-18-33(27)41(35)34-19-10-8-15-29(34)38-30-17-11-16-28-25-12-5-6-13-26(25)32(37(28)30)23-36(38)41/h5-23H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane has a molecular weight of 566.51 g/mol, XLogP of 9.13, 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-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 140873235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).