2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile

C30H29I2NP2 — CID 15155926

IUPAC2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile
SMILESN#CCC1CP(I)(c2ccccc2)(c2ccccc2)CCP1(I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29I2NP2/c31-34(26-13-5-1-6-14-26,27-15-7-2-8-16-27)23-24-35(32,30(25-34)21-22-33,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30H,21,23-25H2
InChIKeyCGLQBCCISHZQCV-UHFFFAOYSA-N
MW719.33 g/mol
LogP7.39
Rot. Bonds5

About 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile

2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile (PubChem CID 15155926) has the molecular formula C30H29I2NP2 and a molecular weight of 719.33 g/mol. Its IUPAC name is 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile
PubChem CID15155926
Molecular FormulaC30H29I2NP2
Molecular Weight719.33 g/mol
Exact Mass718.99
IUPAC Name2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile
SMILESN#CCC1CP(I)(c2ccccc2)(c2ccccc2)CCP1(I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29I2NP2/c31-34(26-13-5-1-6-14-26,27-15-7-2-8-16-27)23-24-35(32,30(25-34)21-22-33,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30H,21,23-25H2
InChIKeyCGLQBCCISHZQCV-UHFFFAOYSA-N
XLogP7.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.33
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile?
The IUPAC name of 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile (CID 15155926) is 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile?
The canonical SMILES for 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile is N#CCC1CP(I)(c2ccccc2)(c2ccccc2)CCP1(I)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile?
The InChIKey is CGLQBCCISHZQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29I2NP2/c31-34(26-13-5-1-6-14-26,27-15-7-2-8-16-27)23-24-35(32,30(25-34)21-22-33,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30H,21,23-25H2.
What are the key properties of 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile?
2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile has a molecular weight of 719.33 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile is sourced from PubChem (CID 15155926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).