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

C44H37BO2 — CID 163832055

IUPAC2-(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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)-c2ccccc2C12c1ccccc1-c1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C44H37BO2/c1-41(2)33-20-12-10-18-30(33)37-28-16-7-8-17-29(28)38-31-19-11-14-22-35(31)44(40(38)39(37)41)34-21-13-9-15-27(34)32-25-26(23-24-36(32)44)45-46-42(3,4)43(5,6)47-45/h7-25H,1-6H3
InChIKeyOELHKIXFWVTKGU-UHFFFAOYSA-N
MW608.59 g/mol
LogP9.79
Rot. Bonds1

About 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

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 (PubChem CID 163832055) has the molecular formula C44H37BO2 and a molecular weight of 608.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163832055
Molecular FormulaC44H37BO2
Molecular Weight608.59 g/mol
Exact Mass608.29
IUPAC Name2-(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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)-c2ccccc2C12c1ccccc1-c1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C44H37BO2/c1-41(2)33-20-12-10-18-30(33)37-28-16-7-8-17-29(28)38-31-19-11-14-22-35(31)44(40(38)39(37)41)34-21-13-9-15-27(34)32-25-26(23-24-36(32)44)45-46-42(3,4)43(5,6)47-45/h7-25H,1-6H3
InChIKeyOELHKIXFWVTKGU-UHFFFAOYSA-N
XLogP9.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-9,9'-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
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-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422
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
4,4,5,5-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
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[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-(7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140892174
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
2-(12,12-dimethylspiro[indeno[1,2-b]fluorene-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140843680

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)-c2ccccc2C12c1ccccc1-c1cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 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?
The InChIKey is OELHKIXFWVTKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BO2/c1-41(2)33-20-12-10-18-30(33)37-28-16-7-8-17-29(28)38-31-19-11-14-22-35(31)44(40(38)39(37)41)34-21-13-9-15-27(34)32-25-26(23-24-36(32)44)45-46-42(3,4)43(5,6)47-45/h7-25H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 608.59 g/mol, XLogP of 9.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163832055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).