CID 117070640

C34H44B2FeP2 — CID 117070640

IUPAC—
SMILESCP([C]1[CH]C2C3CCC(C3)C2C1)c1ccccc1.CP(c1ccccc1)C1CC2C3CCC(C3)C2C1.[B].[B].[Fe]
InChIInChI=1S/C17H23P.C17H21P.2B.Fe/c2*1-18(14-5-3-2-4-6-14)15-10-16-12-7-8-13(9-12)17(16)11-15;;;/h2-6,12-13,15-17H,7-11H2,1H3;2-6,10,12-13,16-17H,7-9,11H2,1H3;;;
InChIKeyRFGVRMLYDRQIBP-UHFFFAOYSA-N
MW592.14 g/mol
LogP7.71
Rot. Bonds4

About CID 117070640

CID 117070640 (PubChem CID 117070640) has the molecular formula C34H44B2FeP2 and a molecular weight of 592.14 g/mol.

Molecular Properties

Compound NameCID 117070640
PubChem CID117070640
Molecular FormulaC34H44B2FeP2
Molecular Weight592.14 g/mol
Exact Mass592.25
IUPAC Name—
SMILESCP([C]1[CH]C2C3CCC(C3)C2C1)c1ccccc1.CP(c1ccccc1)C1CC2C3CCC(C3)C2C1.[B].[B].[Fe]
InChIInChI=1S/C17H23P.C17H21P.2B.Fe/c2*1-18(14-5-3-2-4-6-14)15-10-16-12-7-8-13(9-12)17(16)11-15;;;/h2-6,12-13,15-17H,7-11H2,1H3;2-6,10,12-13,16-17H,7-9,11H2,1H3;;;
InChIKeyRFGVRMLYDRQIBP-UHFFFAOYSA-N
XLogP7.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 57.71
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 CID 117070640?
The IUPAC name of CID 117070640 (CID 117070640) is not available.
What is the SMILES notation for CID 117070640?
The canonical SMILES for CID 117070640 is CP([C]1[CH]C2C3CCC(C3)C2C1)c1ccccc1.CP(c1ccccc1)C1CC2C3CCC(C3)C2C1.[B].[B].[Fe].
What is the InChIKey of CID 117070640?
The InChIKey is RFGVRMLYDRQIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23P.C17H21P.2B.Fe/c2*1-18(14-5-3-2-4-6-14)15-10-16-12-7-8-13(9-12)17(16)11-15;;;/h2-6,12-13,15-17H,7-11H2,1H3;2-6,10,12-13,16-17H,7-9,11H2,1H3;;;.
What are the key properties of CID 117070640?
CID 117070640 has a molecular weight of 592.14 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 117070640 is sourced from PubChem (CID 117070640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).