[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane

C69H74B2 — CID 22389524

IUPAC[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)C2(c4cc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C69H74B2/c1-39-27-43(5)63(44(6)28-39)70(64-45(7)29-40(2)30-46(64)8)53-21-25-57-58-26-22-54(71(65-47(9)31-41(3)32-48(65)10)66-49(11)33-42(4)34-50(66)12)38-62(58)69(61(57)37-53)59-35-51(67(13,14)15)19-23-55(59)56-24-20-52(36-60(56)69)68(16,17)18/h19-38H,1-18H3
InChIKeyNKVKEEOUEIWVNP-UHFFFAOYSA-N
MW924.97 g/mol
LogP13.36
Rot. Bonds6

About [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane

[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 22389524) has the molecular formula C69H74B2 and a molecular weight of 924.97 g/mol. Its IUPAC name is [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID22389524
Molecular FormulaC69H74B2
Molecular Weight924.97 g/mol
Exact Mass924.60
IUPAC Name[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)C2(c4cc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C69H74B2/c1-39-27-43(5)63(44(6)28-39)70(64-45(7)29-40(2)30-46(64)8)53-21-25-57-58-26-22-54(71(65-47(9)31-41(3)32-48(65)10)66-49(11)33-42(4)34-50(66)12)38-62(58)69(61(57)37-53)59-35-51(67(13,14)15)19-23-55(59)56-24-20-52(36-60(56)69)68(16,17)18/h19-38H,1-18H3
InChIKeyNKVKEEOUEIWVNP-UHFFFAOYSA-N
XLogP13.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.97
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane (CID 22389524) is [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)C2(c4cc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is NKVKEEOUEIWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H74B2/c1-39-27-43(5)63(44(6)28-39)70(64-45(7)29-40(2)30-46(64)8)53-21-25-57-58-26-22-54(71(65-47(9)31-41(3)32-48(65)10)66-49(11)33-42(4)34-50(66)12)38-62(58)69(61(57)37-53)59-35-51(67(13,14)15)19-23-55(59)56-24-20-52(36-60(56)69)68(16,17)18/h19-38H,1-18H3.
What are the key properties of [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane?
[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 924.97 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 22389524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).