3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole

C57H64B3NO6 — CID 174020527

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole
SMILESCC1(C)OB(B2OC(C)(C)C(C)(c3ccc4c(c3)C3(c5cc(-c6ccc(-n7c8ccccc8c8cc(B9OC(C)(C)C(C)(C)O9)ccc87)cc6)ccc5-4)C4CC5CC(C4)CC3C5)O2)OC1(C)C
InChIInChI=1S/C57H64B3NO6/c1-51(2)52(3,4)63-58(62-51)41-20-25-50-46(33-41)45-14-12-13-15-49(45)61(50)42-21-16-36(17-22-42)37-18-23-43-44-24-19-38(56(11)55(9,10)66-60(67-56)59-64-53(5,6)54(7,8)65-59)32-48(44)57(47(43)31-37)39-27-34-26-35(29-39)30-40(57)28-34/h12-25,31-35,39-40H,26-30H2,1-11H3
InChIKeyRNMIFWOXJFKQJL-UHFFFAOYSA-N
MW891.58 g/mol
LogP12.17
Rot. Bonds5

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole (PubChem CID 174020527) has the molecular formula C57H64B3NO6 and a molecular weight of 891.58 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole
PubChem CID174020527
Molecular FormulaC57H64B3NO6
Molecular Weight891.58 g/mol
Exact Mass891.50
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole
SMILESCC1(C)OB(B2OC(C)(C)C(C)(c3ccc4c(c3)C3(c5cc(-c6ccc(-n7c8ccccc8c8cc(B9OC(C)(C)C(C)(C)O9)ccc87)cc6)ccc5-4)C4CC5CC(C4)CC3C5)O2)OC1(C)C
InChIInChI=1S/C57H64B3NO6/c1-51(2)52(3,4)63-58(62-51)41-20-25-50-46(33-41)45-14-12-13-15-49(45)61(50)42-21-16-36(17-22-42)37-18-23-43-44-24-19-38(56(11)55(9,10)66-60(67-56)59-64-53(5,6)54(7,8)65-59)32-48(44)57(47(43)31-37)39-27-34-26-35(29-39)30-40(57)28-34/h12-25,31-35,39-40H,26-30H2,1-11H3
InChIKeyRNMIFWOXJFKQJL-UHFFFAOYSA-N
XLogP12.17
TPSA60.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.58
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole 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

2'-chlorospiro[adamantane-2,9'-fluorene];2,9-di(spiro[adamantane-2,9'-fluorene]-2'-yl)carbazole;methane;9-spiro[adamantane-2,9'-fluorene]-2'-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 165075254
4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 164810145
4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166018010
2'-[10-(2,4-diphenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)carbazole
CID 165027791
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]carbazol-2-amine
CID 155399565
potassium;methane;9-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
CID 157104139

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole (CID 174020527) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole is CC1(C)OB(B2OC(C)(C)C(C)(c3ccc4c(c3)C3(c5cc(-c6ccc(-n7c8ccccc8c8cc(B9OC(C)(C)C(C)(C)O9)ccc87)cc6)ccc5-4)C4CC5CC(C4)CC3C5)O2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole?
The InChIKey is RNMIFWOXJFKQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64B3NO6/c1-51(2)52(3,4)63-58(62-51)41-20-25-50-46(33-41)45-14-12-13-15-49(45)61(50)42-21-16-36(17-22-42)37-18-23-43-44-24-19-38(56(11)55(9,10)66-60(67-56)59-64-53(5,6)54(7,8)65-59)32-48(44)57(47(43)31-37)39-27-34-26-35(29-39)30-40(57)28-34/h12-25,31-35,39-40H,26-30H2,1-11H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole has a molecular weight of 891.58 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole is sourced from PubChem (CID 174020527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).