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

C43H33BO2 — CID 140873240

IUPAC4,4,5,5-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
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cc4c5ccccc5c5ccccc5c4cc32)OC1(C)C
InChIInChI=1S/C43H33BO2/c1-41(2)42(3,4)46-44(45-41)26-21-22-33-31-17-9-11-19-37(31)43(39(33)23-26)38-20-12-10-18-32(38)36-24-34-29-15-7-5-13-27(29)28-14-6-8-16-30(28)35(34)25-40(36)43/h5-25H,1-4H3
InChIKeyJFVRBDJLBQORKL-UHFFFAOYSA-N
MW592.55 g/mol
LogP9.79
Rot. Bonds1

About 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

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 (PubChem CID 140873240) has the molecular formula C43H33BO2 and a molecular weight of 592.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,5,5-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
PubChem CID140873240
Molecular FormulaC43H33BO2
Molecular Weight592.55 g/mol
Exact Mass592.26
IUPAC Name4,4,5,5-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
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cc4c5ccccc5c5ccccc5c4cc32)OC1(C)C
InChIInChI=1S/C43H33BO2/c1-41(2)42(3,4)46-44(45-41)26-21-22-33-31-17-9-11-19-37(31)43(39(33)23-26)38-20-12-10-18-32(38)36-24-34-29-15-7-5-13-27(29)28-14-6-8-16-30(28)35(34)25-40(36)43/h5-25H,1-4H3
InChIKeyJFVRBDJLBQORKL-UHFFFAOYSA-N
XLogP9.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 59.79
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-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 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[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[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-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-(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-[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
2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153472163
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-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
4-[9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]pyridine
CID 142384799
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cc4c5ccccc5c5ccccc5c4cc32)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is JFVRBDJLBQORKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33BO2/c1-41(2)42(3,4)46-44(45-41)26-21-22-33-31-17-9-11-19-37(31)43(39(33)23-26)38-20-12-10-18-32(38)36-24-34-29-15-7-5-13-27(29)28-14-6-8-16-30(28)35(34)25-40(36)43/h5-25H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 592.55 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 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 is sourced from PubChem (CID 140873240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).