9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]

C33H32BN — CID 145412792

IUPAC9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]
SMILESCCC1c2ccccc2C2(c3cc(B4C(C)(C)C4(C)C)ccc3-c3cccnc32)c2ccccc21
InChIInChI=1S/C33H32BN/c1-6-22-23-12-7-9-15-27(23)33(28-16-10-8-13-24(22)28)29-20-21(34-31(2,3)32(34,4)5)17-18-25(29)26-14-11-19-35-30(26)33/h7-20,22H,6H2,1-5H3
InChIKeyUXPLOGCNPLYKDX-UHFFFAOYSA-N
MW453.44 g/mol
LogP7.58
Rot. Bonds2

About 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]

9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine] (PubChem CID 145412792) has the molecular formula C33H32BN and a molecular weight of 453.44 g/mol. Its IUPAC name is 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine].

Molecular Properties

Compound Name9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]
PubChem CID145412792
Molecular FormulaC33H32BN
Molecular Weight453.44 g/mol
Exact Mass453.26
IUPAC Name9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]
SMILESCCC1c2ccccc2C2(c3cc(B4C(C)(C)C4(C)C)ccc3-c3cccnc32)c2ccccc21
InChIInChI=1S/C33H32BN/c1-6-22-23-12-7-9-15-27(23)33(28-16-10-8-13-24(22)28)29-20-21(34-31(2,3)32(34,4)5)17-18-25(29)26-14-11-19-35-30(26)33/h7-20,22H,6H2,1-5H3
InChIKeyUXPLOGCNPLYKDX-UHFFFAOYSA-N
XLogP7.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]?
The IUPAC name of 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine] (CID 145412792) is 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine].
What is the SMILES notation for 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]?
The canonical SMILES for 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine] is CCC1c2ccccc2C2(c3cc(B4C(C)(C)C4(C)C)ccc3-c3cccnc32)c2ccccc21.
What is the InChIKey of 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]?
The InChIKey is UXPLOGCNPLYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BN/c1-6-22-23-12-7-9-15-27(23)33(28-16-10-8-13-24(22)28)29-20-21(34-31(2,3)32(34,4)5)17-18-25(29)26-14-11-19-35-30(26)33/h7-20,22H,6H2,1-5H3.
What are the key properties of 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine]?
9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine] has a molecular weight of 453.44 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-7'-(2,2,3,3-tetramethylboriran-1-yl)spiro[9H-anthracene-10,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 145412792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).