8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline

C40H32BNO2S — CID 148814479

IUPAC8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-c4cccc5cccnc45)ccc2-3)OC1(C)C
InChIInChI=1S/C40H32BNO2S/c1-38(2)39(3,4)44-41(43-38)27-19-21-30-29-20-18-26(28-13-9-11-25-12-10-22-42-37(25)28)23-33(29)40(34(30)24-27)31-14-5-7-16-35(31)45-36-17-8-6-15-32(36)40/h5-24H,1-4H3
InChIKeyOQOHVKPTPWRNHO-UHFFFAOYSA-N
MW601.58 g/mol
LogP9.03
Rot. Bonds2

About 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline

8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline (PubChem CID 148814479) has the molecular formula C40H32BNO2S and a molecular weight of 601.58 g/mol. Its IUPAC name is 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline.

Molecular Properties

Compound Name8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
PubChem CID148814479
Molecular FormulaC40H32BNO2S
Molecular Weight601.58 g/mol
Exact Mass601.22
IUPAC Name8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-c4cccc5cccnc45)ccc2-3)OC1(C)C
InChIInChI=1S/C40H32BNO2S/c1-38(2)39(3,4)44-41(43-38)27-19-21-30-29-20-18-26(28-13-9-11-25-12-10-22-42-37(25)28)23-33(29)40(34(30)24-27)31-14-5-7-16-35(31)45-36-17-8-6-15-32(36)40/h5-24H,1-4H3
InChIKeyOQOHVKPTPWRNHO-UHFFFAOYSA-N
XLogP9.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 164961042
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
2-chloro-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;palladium;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 158848561
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-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
CID 146495608
bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157295330
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257
8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
CID 147825435
8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398687
8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
CID 146547967
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
8-spiro[fluorene-9,9'-thioxanthene]-4'-ylquinoline
CID 153486712

Frequently Asked Questions

What is the IUPAC name of 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
The IUPAC name of 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline (CID 148814479) is 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline.
What is the SMILES notation for 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
The canonical SMILES for 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-c4cccc5cccnc45)ccc2-3)OC1(C)C.
What is the InChIKey of 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
The InChIKey is OQOHVKPTPWRNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BNO2S/c1-38(2)39(3,4)44-41(43-38)27-19-21-30-29-20-18-26(28-13-9-11-25-12-10-22-42-37(25)28)23-33(29)40(34(30)24-27)31-14-5-7-16-35(31)45-36-17-8-6-15-32(36)40/h5-24H,1-4H3.
What are the key properties of 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline has a molecular weight of 601.58 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline is sourced from PubChem (CID 148814479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).