CID 171588957

C32H19BNO2 — CID 171588957

IUPAC—
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(O[B]O)c3)ccc1-2
InChIInChI=1S/C32H19BNO2/c34-19-20-12-14-26-27-15-13-22(21-6-5-7-23(17-21)36-33-35)18-31(27)32(30(26)16-20)28-10-3-1-8-24(28)25-9-2-4-11-29(25)32/h1-18,35H
InChIKeyJTPBQLJGUOVWSK-UHFFFAOYSA-N
MW460.32 g/mol
LogP6.47
Rot. Bonds3

About CID 171588957

CID 171588957 (PubChem CID 171588957) has the molecular formula C32H19BNO2 and a molecular weight of 460.32 g/mol.

Molecular Properties

Compound NameCID 171588957
PubChem CID171588957
Molecular FormulaC32H19BNO2
Molecular Weight460.32 g/mol
Exact Mass460.15
IUPAC Name—
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(O[B]O)c3)ccc1-2
InChIInChI=1S/C32H19BNO2/c34-19-20-12-14-26-27-15-13-22(21-6-5-7-23(17-21)36-33-35)18-31(27)32(30(26)16-20)28-10-3-1-8-24(28)25-9-2-4-11-29(25)32/h1-18,35H
InChIKeyJTPBQLJGUOVWSK-UHFFFAOYSA-N
XLogP6.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
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7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
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2'-bromo-9,9'-spirobi[fluorene]-2-carbonitrile
CID 118260232
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
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7'-[3-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]-5-pyridin-3-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
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CID 161216648
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7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
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4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile
CID 134572176
4-[4-[5'-(3,5-diphenylphenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile
CID 146362644
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
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Frequently Asked Questions

What is the IUPAC name of CID 171588957?
The IUPAC name of CID 171588957 (CID 171588957) is not available.
What is the SMILES notation for CID 171588957?
The canonical SMILES for CID 171588957 is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(O[B]O)c3)ccc1-2.
What is the InChIKey of CID 171588957?
The InChIKey is JTPBQLJGUOVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19BNO2/c34-19-20-12-14-26-27-15-13-22(21-6-5-7-23(17-21)36-33-35)18-31(27)32(30(26)16-20)28-10-3-1-8-24(28)25-9-2-4-11-29(25)32/h1-18,35H.
What are the key properties of CID 171588957?
CID 171588957 has a molecular weight of 460.32 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171588957 is sourced from PubChem (CID 171588957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).