1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide

C31H26I2P2 — CID 139150100

IUPAC1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide
SMILES[I-].[I-].c1ccc([P+]2(c3ccccc3)C[P+](c3ccccc3)(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H26P2.2HI/c1-5-15-26(16-6-1)32(27-17-7-2-8-18-27)25-33(28-19-9-3-10-20-28,29-21-11-4-12-22-29)31-24-14-13-23-30(31)32;;/h1-24H,25H2;2*1H/q+2;;/p-2
InChIKeyNQMZVAIKGMGIBI-UHFFFAOYSA-L
MW714.31 g/mol
LogP-0.75
Rot. Bonds4

About 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide

1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide (PubChem CID 139150100) has the molecular formula C31H26I2P2 and a molecular weight of 714.31 g/mol. Its IUPAC name is 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide.

Molecular Properties

Compound Name1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide
PubChem CID139150100
Molecular FormulaC31H26I2P2
Molecular Weight714.31 g/mol
Exact Mass713.96
IUPAC Name1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide
SMILES[I-].[I-].c1ccc([P+]2(c3ccccc3)C[P+](c3ccccc3)(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H26P2.2HI/c1-5-15-26(16-6-1)32(27-17-7-2-8-18-27)25-33(28-19-9-3-10-20-28,29-21-11-4-12-22-29)31-24-14-13-23-30(31)32;;/h1-24H,25H2;2*1H/q+2;;/p-2
InChIKeyNQMZVAIKGMGIBI-UHFFFAOYSA-L
XLogP-0.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 88535368
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CID 177417888
(2R,5S)-1,1,4,4-tetraphenyl-1,4-diphosphinane-1,4-diium-2,5-diol
CID 10973441
bis(1,1'-biphenyl);chromium(3+);triiodide
CID 163778022
2,2-diphenyl-1,3,2-benzodioxaphosphol-2-ium
CID 101355568
1-hydroxy-1-phenylphospholan-1-ium
CID 173085633
1,1'-biphenyl;2-methyloxirane
CID 87315109
CID 119079535
CID 119079535
benzene;tris(1,1'-biphenyl)
CID 162155747
1,1'-biphenyl;cycloheptane
CID 174877368
3,4-dimethyl-1,1-diphenyl-2,5-dihydrophosphol-1-ium
CID 10935558
(3R)-1,2,2,3-tetramethyl-1-phenylphosphetan-1-ium
CID 23413587

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide?
The IUPAC name of 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide (CID 139150100) is 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide.
What is the SMILES notation for 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide?
The canonical SMILES for 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide is [I-].[I-].c1ccc([P+]2(c3ccccc3)C[P+](c3ccccc3)(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide?
The InChIKey is NQMZVAIKGMGIBI-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H26P2.2HI/c1-5-15-26(16-6-1)32(27-17-7-2-8-18-27)25-33(28-19-9-3-10-20-28,29-21-11-4-12-22-29)31-24-14-13-23-30(31)32;;/h1-24H,25H2;2*1H/q+2;;/p-2.
What are the key properties of 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide?
1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide has a molecular weight of 714.31 g/mol, XLogP of -0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetraphenyl-2H-1,3-benzodiphosphole-1,3-diium diiodide is sourced from PubChem (CID 139150100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).