ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid

C41H33BO3 — CID 166096275

IUPACethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid
SMILESCC.CC.OB(O)c1ccc2c3cc4c(cc3c3cccc5oc1c2c53)C1(c2ccccc2-c2ccccc21)c1ccccc1-4
InChIInChI=1S/C37H21BO3.2C2H6/c39-38(40)32-17-16-24-25-18-27-22-10-3-6-14-30(22)37(28-12-4-1-8-20(28)21-9-2-5-13-29(21)37)31(27)19-26(25)23-11-7-15-33-34(23)35(24)36(32)41-33;2*1-2/h1-19,39-40H;2*1-2H3
InChIKeyJVVPIPHJRFRDGZ-UHFFFAOYSA-N
MW584.52 g/mol
LogP9.41
Rot. Bonds1

About ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid

ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid (PubChem CID 166096275) has the molecular formula C41H33BO3 and a molecular weight of 584.52 g/mol. Its IUPAC name is ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid.

Molecular Properties

Compound Nameethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid
PubChem CID166096275
Molecular FormulaC41H33BO3
Molecular Weight584.52 g/mol
Exact Mass584.25
IUPAC Nameethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid
SMILESCC.CC.OB(O)c1ccc2c3cc4c(cc3c3cccc5oc1c2c53)C1(c2ccccc2-c2ccccc21)c1ccccc1-4
InChIInChI=1S/C37H21BO3.2C2H6/c39-38(40)32-17-16-24-25-18-27-22-10-3-6-14-30(22)37(28-12-4-1-8-20(28)21-9-2-5-13-29(21)37)31(27)19-26(25)23-11-7-15-33-34(23)35(24)36(32)41-33;2*1-2/h1-19,39-40H;2*1-2H3
InChIKeyJVVPIPHJRFRDGZ-UHFFFAOYSA-N
XLogP9.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid with MolForge

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Related Compounds

spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]
CID 166096305
3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran
CID 166096400
2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166096170
[6-[(9,9-dimethylfluoren-3-yl)-(5-phenylnaphthalen-1-yl)amino]dibenzofuran-1-yl]boronic acid
CID 140857089
3'-dibenzofuran-3-ylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483755
2,7-dimethylspiro[fluorene-9,12'-fluoreno[1,2-b][1]benzofuran]
CID 122627056
N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121459
21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130394137
20'-(3-triphenylen-2-ylphenyl)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(22),18,20-dodecaene]
CID 159754407
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
CID 118472826
N-(4-tert-butylphenyl)-N-(3'-dibenzofuran-4-yl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-4-amine
CID 163536549
N-(2-dibenzofuran-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308754

Frequently Asked Questions

What is the IUPAC name of ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid?
The IUPAC name of ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid (CID 166096275) is ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid.
What is the SMILES notation for ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid?
The canonical SMILES for ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid is CC.CC.OB(O)c1ccc2c3cc4c(cc3c3cccc5oc1c2c53)C1(c2ccccc2-c2ccccc21)c1ccccc1-4.
What is the InChIKey of ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid?
The InChIKey is JVVPIPHJRFRDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BO3.2C2H6/c39-38(40)32-17-16-24-25-18-27-22-10-3-6-14-30(22)37(28-12-4-1-8-20(28)21-9-2-5-13-29(21)37)31(27)19-26(25)23-11-7-15-33-34(23)35(24)36(32)41-33;2*1-2/h1-19,39-40H;2*1-2H3.
What are the key properties of ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid?
ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid has a molecular weight of 584.52 g/mol, XLogP of 9.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid is sourced from PubChem (CID 166096275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).