[7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid

C49H41BN2O2 — CID 58881205

IUPAC[7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid
SMILESCC1(C)c2cc(B(O)O)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ncccn7)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C49H41BN2O2/c1-47(2)40-22-28(30-10-16-36-38-18-12-32(46-51-20-7-21-52-46)26-44(38)48(3,4)42(36)24-30)8-14-34(40)35-15-9-29(23-41(35)47)31-11-17-37-39-19-13-33(50(53)54)27-45(39)49(5,6)43(37)25-31/h7-27,53-54H,1-6H3
InChIKeyAZMSBGBHOYNMSK-UHFFFAOYSA-N
MW700.69 g/mol
LogP10.08
Rot. Bonds4

About [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid

[7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid (PubChem CID 58881205) has the molecular formula C49H41BN2O2 and a molecular weight of 700.69 g/mol. Its IUPAC name is [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid.

Molecular Properties

Compound Name[7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid
PubChem CID58881205
Molecular FormulaC49H41BN2O2
Molecular Weight700.69 g/mol
Exact Mass700.33
IUPAC Name[7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid
SMILESCC1(C)c2cc(B(O)O)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ncccn7)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C49H41BN2O2/c1-47(2)40-22-28(30-10-16-36-38-18-12-32(46-51-20-7-21-52-46)26-44(38)48(3,4)42(36)24-30)8-14-34(40)35-15-9-29(23-41(35)47)31-11-17-37-39-19-13-33(50(53)54)27-45(39)49(5,6)43(37)25-31/h7-27,53-54H,1-6H3
InChIKeyAZMSBGBHOYNMSK-UHFFFAOYSA-N
XLogP10.08
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.69
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid?
The IUPAC name of [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid (CID 58881205) is [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid.
What is the SMILES notation for [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid?
The canonical SMILES for [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid is CC1(C)c2cc(B(O)O)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ncccn7)ccc5-6)ccc3-4)cc21.
What is the InChIKey of [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid?
The InChIKey is AZMSBGBHOYNMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41BN2O2/c1-47(2)40-22-28(30-10-16-36-38-18-12-32(46-51-20-7-21-52-46)26-44(38)48(3,4)42(36)24-30)8-14-34(40)35-15-9-29(23-41(35)47)31-11-17-37-39-19-13-33(50(53)54)27-45(39)49(5,6)43(37)25-31/h7-27,53-54H,1-6H3.
What are the key properties of [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid?
[7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid has a molecular weight of 700.69 g/mol, XLogP of 10.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[7-(9,9-dimethyl-7-pyrimidin-2-ylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]boronic acid is sourced from PubChem (CID 58881205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).