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

C40H40BNO2 — CID 164810145

IUPAC9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C
InChIInChI=1S/C40H40BNO2/c1-38(2)39(3,4)44-41(43-38)28-16-17-35-31(23-28)29-10-6-8-14-34(29)42(35)36-15-9-13-33-37(36)30-11-5-7-12-32(30)40(33)26-19-24-18-25(21-26)22-27(40)20-24/h5-17,23-27H,18-22H2,1-4H3
InChIKeyJPDBOYWSQBCWRN-UHFFFAOYSA-N
MW577.58 g/mol
LogP8.81
Rot. Bonds2

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

9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 164810145) has the molecular formula C40H40BNO2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID164810145
Molecular FormulaC40H40BNO2
Molecular Weight577.58 g/mol
Exact Mass577.32
IUPAC Name9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C
InChIInChI=1S/C40H40BNO2/c1-38(2)39(3,4)44-41(43-38)28-16-17-35-31(23-28)29-10-6-8-14-34(29)42(35)36-15-9-13-33-37(36)30-11-5-7-12-32(30)40(33)26-19-24-18-25(21-26)22-27(40)20-24/h5-17,23-27H,18-22H2,1-4H3
InChIKeyJPDBOYWSQBCWRN-UHFFFAOYSA-N
XLogP8.81
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 58.81
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

3-[9-(4-phenylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-4'-ylcarbazole
CID 164810227
9-(9,9-dimethylfluoren-4-yl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 164940817
9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
CID 171574347
4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane
CID 167353581
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
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
4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
9-(3-carbazol-9-ylphenyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-adamantane]
CID 164819333
9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-4'-ylanthracen-9-yl)carbazole
CID 164819192
4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810027
10-[9-[2-(3-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]spiro[acridine-9,2'-adamantane]
CID 163809128

Frequently Asked Questions

What is the IUPAC name of 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 164810145) is 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C.
What is the InChIKey of 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is JPDBOYWSQBCWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40BNO2/c1-38(2)39(3,4)44-41(43-38)28-16-17-35-31(23-28)29-10-6-8-14-34(29)42(35)36-15-9-13-33-37(36)30-11-5-7-12-32(30)40(33)26-19-24-18-25(21-26)22-27(40)20-24/h5-17,23-27H,18-22H2,1-4H3.
What are the key properties of 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 577.58 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 164810145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).