butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium

C53H72BN — CID 18421290

IUPACbutyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium
SMILESCCCC[B-](c1ccc(C)c2ccccc12)(c1ccc(C)c2ccccc12)c1ccc(C)c2ccccc12.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C37H36B.C16H36N/c1-5-6-25-38(35-22-19-26(2)29-13-7-10-16-32(29)35,36-23-20-27(3)30-14-8-11-17-33(30)36)37-24-21-28(4)31-15-9-12-18-34(31)37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h7-24H,5-6,25H2,1-4H3;5-16H2,1-4H3/q-1;+1
InChIKeyOEEIFCRVRBJWTM-UHFFFAOYSA-N
MW733.98 g/mol
LogP13.35
Rot. Bonds18

About butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium

butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium (PubChem CID 18421290) has the molecular formula C53H72BN and a molecular weight of 733.98 g/mol. Its IUPAC name is butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium.

Molecular Properties

Compound Namebutyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium
PubChem CID18421290
Molecular FormulaC53H72BN
Molecular Weight733.98 g/mol
Exact Mass733.58
IUPAC Namebutyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium
SMILESCCCC[B-](c1ccc(C)c2ccccc12)(c1ccc(C)c2ccccc12)c1ccc(C)c2ccccc12.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C37H36B.C16H36N/c1-5-6-25-38(35-22-19-26(2)29-13-7-10-16-32(29)35,36-23-20-27(3)30-14-8-11-17-33(30)36)37-24-21-28(4)31-15-9-12-18-34(31)37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h7-24H,5-6,25H2,1-4H3;5-16H2,1-4H3/q-1;+1
InChIKeyOEEIFCRVRBJWTM-UHFFFAOYSA-N
XLogP13.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium?
The IUPAC name of butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium (CID 18421290) is butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium.
What is the SMILES notation for butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium?
The canonical SMILES for butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium is CCCC[B-](c1ccc(C)c2ccccc12)(c1ccc(C)c2ccccc12)c1ccc(C)c2ccccc12.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium?
The InChIKey is OEEIFCRVRBJWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36B.C16H36N/c1-5-6-25-38(35-22-19-26(2)29-13-7-10-16-32(29)35,36-23-20-27(3)30-14-8-11-17-33(30)36)37-24-21-28(4)31-15-9-12-18-34(31)37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h7-24H,5-6,25H2,1-4H3;5-16H2,1-4H3/q-1;+1.
What are the key properties of butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium?
butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium has a molecular weight of 733.98 g/mol, XLogP of 13.35, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium is sourced from PubChem (CID 18421290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).