1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole

C30H33BN2O2 — CID 162768111

IUPAC1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc2c(c1)C(C)(C)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C30H33BN2O2/c1-8-27-32-25-11-9-10-12-26(25)33(27)20-14-16-22-21-15-13-19(17-23(21)28(2,3)24(22)18-20)31-34-29(4,5)30(6,7)35-31/h9-18H,8H2,1-7H3
InChIKeyVSVKXFVVOVBOPX-UHFFFAOYSA-N
MW464.42 g/mol
LogP6.19
Rot. Bonds3

About 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole

1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole (PubChem CID 162768111) has the molecular formula C30H33BN2O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole
PubChem CID162768111
Molecular FormulaC30H33BN2O2
Molecular Weight464.42 g/mol
Exact Mass464.26
IUPAC Name1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc2c(c1)C(C)(C)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C30H33BN2O2/c1-8-27-32-25-11-9-10-12-26(25)33(27)20-14-16-22-21-15-13-19(17-23(21)28(2,3)24(22)18-20)31-34-29(4,5)30(6,7)35-31/h9-18H,8H2,1-7H3
InChIKeyVSVKXFVVOVBOPX-UHFFFAOYSA-N
XLogP6.19
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 56.19
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-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 142719530
2-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
CID 59611294
9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
CID 170242730
2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 141417897
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 169072065
1-(3,5-difluorophenyl)-2-ethylbenzimidazole
CID 155179234
1-[4-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 166042974
9-(9,9-dimethylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;molecular hydrogen
CID 144896856
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622604
1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070693
2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153472163

Frequently Asked Questions

What is the IUPAC name of 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole?
The IUPAC name of 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole (CID 162768111) is 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1-c1ccc2c(c1)C(C)(C)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2.
What is the InChIKey of 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole?
The InChIKey is VSVKXFVVOVBOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BN2O2/c1-8-27-32-25-11-9-10-12-26(25)33(27)20-14-16-22-21-15-13-19(17-23(21)28(2,3)24(22)18-20)31-34-29(4,5)30(6,7)35-31/h9-18H,8H2,1-7H3.
What are the key properties of 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole?
1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole has a molecular weight of 464.42 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole is sourced from PubChem (CID 162768111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).