10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]

C41H34BNO2 — CID 156897210

IUPAC10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4cc5ccccc5cc42)c2ccccc2N3c2ccccc2)OC1(C)C
InChIInChI=1S/C41H34BNO2/c1-39(2)40(3,4)45-42(44-39)29-22-23-38-36(26-29)41(34-20-12-13-21-37(34)43(38)30-16-6-5-7-17-30)33-19-11-10-18-31(33)32-24-27-14-8-9-15-28(27)25-35(32)41/h5-26H,1-4H3
InChIKeyCGHWETKLBLWNRK-UHFFFAOYSA-N
MW583.54 g/mol
LogP9.29
Rot. Bonds2

About 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]

10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] (PubChem CID 156897210) has the molecular formula C41H34BNO2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene].

Molecular Properties

Compound Name10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
PubChem CID156897210
Molecular FormulaC41H34BNO2
Molecular Weight583.54 g/mol
Exact Mass583.27
IUPAC Name10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4cc5ccccc5cc42)c2ccccc2N3c2ccccc2)OC1(C)C
InChIInChI=1S/C41H34BNO2/c1-39(2)40(3,4)45-42(44-39)29-22-23-38-36(26-29)41(34-20-12-13-21-37(34)43(38)30-16-6-5-7-17-30)33-19-11-10-18-31(33)32-24-27-14-8-9-15-28(27)25-35(32)41/h5-26H,1-4H3
InChIKeyCGHWETKLBLWNRK-UHFFFAOYSA-N
XLogP9.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
CID 142293560
9,9,10-triphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007072
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
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
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[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
10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 171832539
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?
The IUPAC name of 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] (CID 156897210) is 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene].
What is the SMILES notation for 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?
The canonical SMILES for 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4cc5ccccc5cc42)c2ccccc2N3c2ccccc2)OC1(C)C.
What is the InChIKey of 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?
The InChIKey is CGHWETKLBLWNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BNO2/c1-39(2)40(3,4)45-42(44-39)29-22-23-38-36(26-29)41(34-20-12-13-21-37(34)43(38)30-16-6-5-7-17-30)33-19-11-10-18-31(33)32-24-27-14-8-9-15-28(27)25-35(32)41/h5-26H,1-4H3.
What are the key properties of 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] has a molecular weight of 583.54 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] is sourced from PubChem (CID 156897210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).