dioxido(pyren-1-yl)borane;bis(tetrabutylazanium)

C48H81BN2O2 — CID 140995835

IUPACdioxido(pyren-1-yl)borane;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[O-]B([O-])c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9BO2.2C16H36N/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-9H;2*5-16H2,1-4H3/q-2;2*+1
InChIKeyNQFLMVOADXFKRX-UHFFFAOYSA-N
MW729.00 g/mol
LogP11.01
Rot. Bonds25

About dioxido(pyren-1-yl)borane;bis(tetrabutylazanium)

dioxido(pyren-1-yl)borane;bis(tetrabutylazanium) (PubChem CID 140995835) has the molecular formula C48H81BN2O2 and a molecular weight of 729.00 g/mol. Its IUPAC name is dioxido(pyren-1-yl)borane;bis(tetrabutylazanium).

Molecular Properties

Compound Namedioxido(pyren-1-yl)borane;bis(tetrabutylazanium)
PubChem CID140995835
Molecular FormulaC48H81BN2O2
Molecular Weight729.00 g/mol
Exact Mass728.64
IUPAC Namedioxido(pyren-1-yl)borane;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[O-]B([O-])c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9BO2.2C16H36N/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-9H;2*5-16H2,1-4H3/q-2;2*+1
InChIKeyNQFLMVOADXFKRX-UHFFFAOYSA-N
XLogP11.01
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.00
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butoxy(pyren-1-yl)borinic acid
CID 141214000
1-hexadecylpyrene
CID 12966317
N,N-dipentylpyren-1-amine
CID 87211130
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
3-carboxynaphthalen-1-olate;tetrabutylazanium
CID 139892829
2-hexylpyren-1-amine
CID 87887526
pyren-1-yl pentanoate
CID 174878717
azane;propane;pyrene
CID 87370632
tetrabutylazanium;1,2-xylene
CID 69453766
1-ethylpyrene;methane
CID 142201759
1-chloropentane;perylene
CID 174651563
1-ethylpyrene;propane
CID 144711239

Frequently Asked Questions

What is the IUPAC name of dioxido(pyren-1-yl)borane;bis(tetrabutylazanium)?
The IUPAC name of dioxido(pyren-1-yl)borane;bis(tetrabutylazanium) (CID 140995835) is dioxido(pyren-1-yl)borane;bis(tetrabutylazanium).
What is the SMILES notation for dioxido(pyren-1-yl)borane;bis(tetrabutylazanium)?
The canonical SMILES for dioxido(pyren-1-yl)borane;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[O-]B([O-])c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of dioxido(pyren-1-yl)borane;bis(tetrabutylazanium)?
The InChIKey is NQFLMVOADXFKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BO2.2C16H36N/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-9H;2*5-16H2,1-4H3/q-2;2*+1.
What are the key properties of dioxido(pyren-1-yl)borane;bis(tetrabutylazanium)?
dioxido(pyren-1-yl)borane;bis(tetrabutylazanium) has a molecular weight of 729.00 g/mol, XLogP of 11.01, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(pyren-1-yl)borane;bis(tetrabutylazanium) is sourced from PubChem (CID 140995835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).