4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane

C39H31BO2S — CID 140843714

IUPAC4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4C=C3)c3ccccc3-c3c2ccc2c3sc3ccccc32)OC1(C)C
InChIInChI=1S/C39H31BO2S/c1-37(2)38(3,4)42-40(41-37)26-20-19-25-18-17-24-11-5-8-14-30(24)39(33(25)23-26)31-15-9-6-13-29(31)35-32(39)22-21-28-27-12-7-10-16-34(27)43-36(28)35/h5-23H,1-4H3
InChIKeyQXYYPFHIJQAVJV-UHFFFAOYSA-N
MW574.55 g/mol
LogP9.20
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane (PubChem CID 140843714) has the molecular formula C39H31BO2S and a molecular weight of 574.55 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane
PubChem CID140843714
Molecular FormulaC39H31BO2S
Molecular Weight574.55 g/mol
Exact Mass574.21
IUPAC Name4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4C=C3)c3ccccc3-c3c2ccc2c3sc3ccccc32)OC1(C)C
InChIInChI=1S/C39H31BO2S/c1-37(2)38(3,4)42-40(41-37)26-20-19-25-18-17-24-11-5-8-14-30(24)39(33(25)23-26)31-15-9-6-13-29(31)35-32(39)22-21-28-27-12-7-10-16-34(27)43-36(28)35/h5-23H,1-4H3
InChIKeyQXYYPFHIJQAVJV-UHFFFAOYSA-N
XLogP9.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

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
5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole
CID 134251886
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-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163607314
2-chloro-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 167705819
2-phenyl-4-(4-phenylphenyl)-6-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]-10'-yl-1,3,5-triazine
CID 153287666
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-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 159043844
3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159479707
2-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane (CID 140843714) is 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4C=C3)c3ccccc3-c3c2ccc2c3sc3ccccc32)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane?
The InChIKey is QXYYPFHIJQAVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BO2S/c1-37(2)38(3,4)42-40(41-37)26-20-19-25-18-17-24-11-5-8-14-30(24)39(33(25)23-26)31-15-9-6-13-29(31)35-32(39)22-21-28-27-12-7-10-16-34(27)43-36(28)35/h5-23H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane has a molecular weight of 574.55 g/mol, XLogP of 9.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 140843714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).