bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C60H82B3BrO6 — CID 163915567

IUPACbis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCB1OC(C)(C)C(C)(C)O1.CCBr.c1ccc2c(c1)Cc1c-2ccc2ccccc12.c1ccc2c(c1)Cc1c-2ccc2ccccc12
InChIInChI=1S/2C17H12.C12H24B2O4.C8H17BO2.C2H5Br.2C2H6/c2*1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-9-10-7(2,3)8(4,5)11-9;1-2-3;2*1-2/h2*1-10H,11H2;1-8H3;6H2,1-5H3;2H2,1H3;2*1-2H3
InChIKeyQVXZOLACRWZELM-UHFFFAOYSA-N
MW1011.65 g/mol
LogP16.62
Rot. Bonds2

About bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 163915567) has the molecular formula C60H82B3BrO6 and a molecular weight of 1011.65 g/mol. Its IUPAC name is bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Namebis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID163915567
Molecular FormulaC60H82B3BrO6
Molecular Weight1011.65 g/mol
Exact Mass1010.56
IUPAC Namebis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCB1OC(C)(C)C(C)(C)O1.CCBr.c1ccc2c(c1)Cc1c-2ccc2ccccc12.c1ccc2c(c1)Cc1c-2ccc2ccccc12
InChIInChI=1S/2C17H12.C12H24B2O4.C8H17BO2.C2H5Br.2C2H6/c2*1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-9-10-7(2,3)8(4,5)11-9;1-2-3;2*1-2/h2*1-10H,11H2;1-8H3;6H2,1-5H3;2H2,1H3;2*1-2H3
InChIKeyQVXZOLACRWZELM-UHFFFAOYSA-N
XLogP16.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.65
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decacyclo[18.18.0.02,17.04,16.05,13.07,12.021,37.024,36.025,34.028,33]octatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(37),22,24(36),25(34),26,28,30,32-heptadecaene
CID 160943205
decacyclo[18.18.0.02,18.05,17.06,15.09,14.022,37.023,35.025,33.027,32]octatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21,23(35),24,27,29,31,33,37-heptadecaene
CID 160943203
11H-benzo[a]fluorene;indeno[2,1-a]fluorene
CID 161215965
1-naphthalen-1-yl-11H-benzo[a]fluorene
CID 157136460
1-methyl-N-naphthalen-1-yl-9H-fluoren-2-amine
CID 151967733
undecacyclo[22.18.0.02,21.04,20.05,17.07,16.08,13.025,41.027,39.029,38.030,35]dotetraconta-1(24),2(21),4(20),5(17),7(16),8,10,12,14,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
CID 158563548
chloromethane;ethane;bis(heptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene);23-methylhexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163537806
9-methoxy-11H-benzo[a]fluorene
CID 13401823
13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 154087157
3-bromo-11H-benzo[a]fluorene;3-bromo-11,11-dimethylbenzo[a]fluorene;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(11,11-dimethylbenzo[a]fluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(11,11-dimethylbenzo[a]fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167693101
hexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 157080785
5-naphthalen-1-yl-11H-benzo[a]fluorene
CID 161363694

Frequently Asked Questions

What is the IUPAC name of bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 163915567) is bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCB1OC(C)(C)C(C)(C)O1.CCBr.c1ccc2c(c1)Cc1c-2ccc2ccccc12.c1ccc2c(c1)Cc1c-2ccc2ccccc12.
What is the InChIKey of bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is QVXZOLACRWZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12.C12H24B2O4.C8H17BO2.C2H5Br.2C2H6/c2*1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-9-10-7(2,3)8(4,5)11-9;1-2-3;2*1-2/h2*1-10H,11H2;1-8H3;6H2,1-5H3;2H2,1H3;2*1-2H3.
What are the key properties of bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1011.65 g/mol, XLogP of 16.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11H-benzo[a]fluorene);bromoethane;ethane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163915567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).