[[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide

C16H32B2Cl2P2 — CID 139173279

IUPAC[[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide
SMILES[BH3-][P@+](Cl)(Cc1cccc(C[P@@+]([BH3-])(Cl)C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C16H32B2Cl2P2/c1-15(2,3)21(17,19)11-13-8-7-9-14(10-13)12-22(18,20)16(4,5)6/h7-10H,11-12H2,1-6,17-18H3/t21-,22+
InChIKeyZMPTYXBQYZWSEP-SZPZYZBQSA-N
MW378.91 g/mol
LogP5.19
Rot. Bonds4

About [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide

[[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide (PubChem CID 139173279) has the molecular formula C16H32B2Cl2P2 and a molecular weight of 378.91 g/mol. Its IUPAC name is [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide.

Molecular Properties

Compound Name[[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide
PubChem CID139173279
Molecular FormulaC16H32B2Cl2P2
Molecular Weight378.91 g/mol
Exact Mass378.15
IUPAC Name[[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide
SMILES[BH3-][P@+](Cl)(Cc1cccc(C[P@@+]([BH3-])(Cl)C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C16H32B2Cl2P2/c1-15(2,3)21(17,19)11-13-8-7-9-14(10-13)12-22(18,20)16(4,5)6/h7-10H,11-12H2,1-6,17-18H3/t21-,22+
InChIKeyZMPTYXBQYZWSEP-SZPZYZBQSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide?
The IUPAC name of [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide (CID 139173279) is [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide.
What is the SMILES notation for [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide?
The canonical SMILES for [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide is [BH3-][P@+](Cl)(Cc1cccc(C[P@@+]([BH3-])(Cl)C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide?
The InChIKey is ZMPTYXBQYZWSEP-SZPZYZBQSA-N. The full InChI is InChI=1S/C16H32B2Cl2P2/c1-15(2,3)21(17,19)11-13-8-7-9-14(10-13)12-22(18,20)16(4,5)6/h7-10H,11-12H2,1-6,17-18H3/t21-,22+.
What are the key properties of [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide?
[[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide has a molecular weight of 378.91 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide is sourced from PubChem (CID 139173279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).