4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane

C32H35BO2 — CID 167353581

IUPAC4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2c(ccc4ccccc24)C32C3CC4CC(C3)CC2C4)OC1(C)C
InChIInChI=1S/C32H35BO2/c1-30(2)31(3,4)35-33(34-30)24-10-12-27-26(18-24)29-25-8-6-5-7-21(25)9-11-28(29)32(27)22-14-19-13-20(16-22)17-23(32)15-19/h5-12,18-20,22-23H,13-17H2,1-4H3
InChIKeyZKKPSTKJXMJBJA-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.86
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane (PubChem CID 167353581) has the molecular formula C32H35BO2 and a molecular weight of 462.44 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane
PubChem CID167353581
Molecular FormulaC32H35BO2
Molecular Weight462.44 g/mol
Exact Mass462.27
IUPAC Name4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2c(ccc4ccccc24)C32C3CC4CC(C3)CC2C4)OC1(C)C
InChIInChI=1S/C32H35BO2/c1-30(2)31(3,4)35-33(34-30)24-10-12-27-26(18-24)29-25-8-6-5-7-21(25)9-11-28(29)32(27)22-14-19-13-20(16-22)17-23(32)15-19/h5-12,18-20,22-23H,13-17H2,1-4H3
InChIKeyZKKPSTKJXMJBJA-UHFFFAOYSA-N
XLogP6.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 162698475
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-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
2-(7,7-diphenylbenzo[g]fluoren-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123985149
8'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,7'-benzo[c]fluorene]
CID 168808880
3-[7-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]fluoren-7-yl]pyridine
CID 150758755
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 174030858
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 159480942

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane (CID 167353581) is 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2c(ccc4ccccc24)C32C3CC4CC(C3)CC2C4)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane?
The InChIKey is ZKKPSTKJXMJBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BO2/c1-30(2)31(3,4)35-33(34-30)24-10-12-27-26(18-24)29-25-8-6-5-7-21(25)9-11-28(29)32(27)22-14-19-13-20(16-22)17-23(32)15-19/h5-12,18-20,22-23H,13-17H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane has a molecular weight of 462.44 g/mol, XLogP of 6.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 167353581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).