5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane

C74H54BBrN2O4 — CID 158914856

IUPAC5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
SMILESBrc1cccc2cnccc12.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.c1ccc2c(c1)Oc1ccc(-c3cccc4cnccc34)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C34H21NO.C31H27BO3.C9H6BrN/c1-3-12-28-26(9-1)27-10-2-4-13-29(27)34(28)30-14-5-6-15-32(30)36-33-17-16-22(20-31(33)34)24-11-7-8-23-21-35-19-18-25(23)24;1-29(2)30(3,4)35-32(34-29)20-17-18-28-26(19-20)31(25-15-9-10-16-27(25)33-28)23-13-7-5-11-21(23)22-12-6-8-14-24(22)31;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-21H;5-19H,1-4H3;1-6H
InChIKeyJHCKMOAIFKCOMO-UHFFFAOYSA-N
MW1125.97 g/mol
LogP17.82
Rot. Bonds2

About 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane

5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane (PubChem CID 158914856) has the molecular formula C74H54BBrN2O4 and a molecular weight of 1125.97 g/mol. Its IUPAC name is 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
PubChem CID158914856
Molecular FormulaC74H54BBrN2O4
Molecular Weight1125.97 g/mol
Exact Mass1124.34
IUPAC Name5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
SMILESBrc1cccc2cnccc12.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.c1ccc2c(c1)Oc1ccc(-c3cccc4cnccc34)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C34H21NO.C31H27BO3.C9H6BrN/c1-3-12-28-26(9-1)27-10-2-4-13-29(27)34(28)30-14-5-6-15-32(30)36-33-17-16-22(20-31(33)34)24-11-7-8-23-21-35-19-18-25(23)24;1-29(2)30(3,4)35-32(34-29)20-17-18-28-26(19-20)31(25-15-9-10-16-27(25)33-28)23-13-7-5-11-21(23)22-12-6-8-14-24(22)31;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-21H;5-19H,1-4H3;1-6H
InChIKeyJHCKMOAIFKCOMO-UHFFFAOYSA-N
XLogP17.82
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.97
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-Bromo-6-(6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-pyridin-2-yl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl)pyridine
CID 132095964
5-(10-Spiro[fluorene-9,9'-xanthene]-2-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353648
3-Phenyl-5-[4-[7'-(8-phenylisoquinolin-5-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-2-pyridinyl)phenyl]isoquinoline
CID 146343016
2,6-Dipyridin-2-yl-4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]pyridine
CID 146846072
4-[6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]isoquinoline
CID 147073463
8-[7'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]quinoline
CID 147664525
1-[3-[5'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
CID 153486710
1-[3-[5'-(4,4,5,5-Tetramethyloxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]isoquinoline
CID 153486747
8-Bromo-2-phenylquinoline;2-phenyl-8-spiro[fluorene-9,9'-xanthene]-2'-ylquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
CID 157506787
2-Bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
CID 158212887
3-(12-Bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
CID 158249069
2-(3-Bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
CID 159192942

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
The IUPAC name of 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane (CID 158914856) is 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane is Brc1cccc2cnccc12.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.c1ccc2c(c1)Oc1ccc(-c3cccc4cnccc34)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
The InChIKey is JHCKMOAIFKCOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NO.C31H27BO3.C9H6BrN/c1-3-12-28-26(9-1)27-10-2-4-13-29(27)34(28)30-14-5-6-15-32(30)36-33-17-16-22(20-31(33)34)24-11-7-8-23-21-35-19-18-25(23)24;1-29(2)30(3,4)35-32(34-29)20-17-18-28-26(19-20)31(25-15-9-10-16-27(25)33-28)23-13-7-5-11-21(23)22-12-6-8-14-24(22)31;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-21H;5-19H,1-4H3;1-6H.
What are the key properties of 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane has a molecular weight of 1125.97 g/mol, XLogP of 17.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinoline;5-spiro[fluorene-9,9'-xanthene]-2'-ylisoquinoline;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158914856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).