CID 176507812

C32H52FeP2 — CID 176507812

IUPAC—
SMILESC[C@H](C1[C]=CC=C1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.[C]1=CC=CC1.[Fe]
InChIInChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,20-24H,8-13,15-18H2,1-7H3;1-3H,4H2;/t21-,24?;;/m1../s1
InChIKeyIYEYYQWJFLXTPS-AMPUPPTDSA-N
MW554.56 g/mol
LogP10.78
Rot. Bonds5

About CID 176507812

CID 176507812 (PubChem CID 176507812) has the molecular formula C32H52FeP2 and a molecular weight of 554.56 g/mol.

Molecular Properties

Compound NameCID 176507812
PubChem CID176507812
Molecular FormulaC32H52FeP2
Molecular Weight554.56 g/mol
Exact Mass554.29
IUPAC Name—
SMILESC[C@H](C1[C]=CC=C1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.[C]1=CC=CC1.[Fe]
InChIInChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,20-24H,8-13,15-18H2,1-7H3;1-3H,4H2;/t21-,24?;;/m1../s1
InChIKeyIYEYYQWJFLXTPS-AMPUPPTDSA-N
XLogP10.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 510.78
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'}

Analyze CID 176507812 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 176507812?
The IUPAC name of CID 176507812 (CID 176507812) is not available.
What is the SMILES notation for CID 176507812?
The canonical SMILES for CID 176507812 is C[C@H](C1[C]=CC=C1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.[C]1=CC=CC1.[Fe].
What is the InChIKey of CID 176507812?
The InChIKey is IYEYYQWJFLXTPS-AMPUPPTDSA-N. The full InChI is InChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,20-24H,8-13,15-18H2,1-7H3;1-3H,4H2;/t21-,24?;;/m1../s1.
What are the key properties of CID 176507812?
CID 176507812 has a molecular weight of 554.56 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176507812 is sourced from PubChem (CID 176507812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).