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

C37H29BO4 — CID 147762758

IUPAC4,4,5,5-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
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)Oc2ccccc2O4)OC1(C)C
InChIInChI=1S/C37H29BO4/c1-35(2)36(3,4)42-38(41-35)22-17-18-25-26-20-33-34(40-32-16-10-9-15-31(32)39-33)21-30(26)37(29(25)19-22)27-13-7-5-11-23(27)24-12-6-8-14-28(24)37/h5-21H,1-4H3
InChIKeyHEKCLNSFGGMVIP-UHFFFAOYSA-N
MW548.45 g/mol
LogP8.23
Rot. Bonds1

About 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

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 (PubChem CID 147762758) has the molecular formula C37H29BO4 and a molecular weight of 548.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,5,5-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
PubChem CID147762758
Molecular FormulaC37H29BO4
Molecular Weight548.45 g/mol
Exact Mass548.22
IUPAC Name4,4,5,5-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
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)Oc2ccccc2O4)OC1(C)C
InChIInChI=1S/C37H29BO4/c1-35(2)36(3,4)42-38(41-35)22-17-18-25-26-20-33-34(40-32-16-10-9-15-31(32)39-33)21-30(26)37(29(25)19-22)27-13-7-5-11-23(27)24-12-6-8-14-28(24)37/h5-21H,1-4H3
InChIKeyHEKCLNSFGGMVIP-UHFFFAOYSA-N
XLogP8.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 171832539
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-(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
N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 153294243
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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)Oc2ccccc2O4)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is HEKCLNSFGGMVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29BO4/c1-35(2)36(3,4)42-38(41-35)22-17-18-25-26-20-33-34(40-32-16-10-9-15-31(32)39-33)21-30(26)37(29(25)19-22)27-13-7-5-11-23(27)24-12-6-8-14-28(24)37/h5-21H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 548.45 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147762758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).