[diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide

C32H34B2N2P2 — CID 139151122

IUPAC[diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide
SMILES[BH3-][P+](c1ccccc1)(c1ccccc1)n1cccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)n1cccc1
InChIInChI=1S/2C16H17BNP/c2*17-19(18-13-7-8-14-18,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h2*1-14H,17H3
InChIKeyKZRCUAKNYUNGDH-UHFFFAOYSA-N
MW530.21 g/mol
LogP4.40
Rot. Bonds6

About [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide

[diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide (PubChem CID 139151122) has the molecular formula C32H34B2N2P2 and a molecular weight of 530.21 g/mol. Its IUPAC name is [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide.

Molecular Properties

Compound Name[diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide
PubChem CID139151122
Molecular FormulaC32H34B2N2P2
Molecular Weight530.21 g/mol
Exact Mass530.24
IUPAC Name[diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide
SMILES[BH3-][P+](c1ccccc1)(c1ccccc1)n1cccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)n1cccc1
InChIInChI=1S/2C16H17BNP/c2*17-19(18-13-7-8-14-18,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h2*1-14H,17H3
InChIKeyKZRCUAKNYUNGDH-UHFFFAOYSA-N
XLogP4.40
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide?
The IUPAC name of [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide (CID 139151122) is [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide.
What is the SMILES notation for [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide?
The canonical SMILES for [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide is [BH3-][P+](c1ccccc1)(c1ccccc1)n1cccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)n1cccc1.
What is the InChIKey of [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide?
The InChIKey is KZRCUAKNYUNGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17BNP/c2*17-19(18-13-7-8-14-18,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h2*1-14H,17H3.
What are the key properties of [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide?
[diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide has a molecular weight of 530.21 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl(pyrrol-1-yl)phosphaniumyl]boranuide is sourced from PubChem (CID 139151122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).