CID 57380247

C38H33FeN3P2+2 — CID 57380247

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1n1nncc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C33H28N3P2.C5H5.Fe/c1-26(37(27-15-6-2-7-16-27)28-17-8-3-9-18-28)31-23-14-24-32(31)36-33(25-34-35-36)38(29-19-10-4-11-20-29)30-21-12-5-13-22-30;1-2-4-5-3-1;/h2-26H,1H3;1-5H;/q;;+2/t26-;;/m1../s1
InChIKeySAVRWGWKBNZTMY-FBHGDYMESA-N
MW649.50 g/mol
LogP6.16
Rot. Bonds8

About CID 57380247

CID 57380247 (PubChem CID 57380247) has the molecular formula C38H33FeN3P2+2 and a molecular weight of 649.50 g/mol.

Molecular Properties

Compound NameCID 57380247
PubChem CID57380247
Molecular FormulaC38H33FeN3P2+2
Molecular Weight649.50 g/mol
Exact Mass649.15
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1n1nncc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C33H28N3P2.C5H5.Fe/c1-26(37(27-15-6-2-7-16-27)28-17-8-3-9-18-28)31-23-14-24-32(31)36-33(25-34-35-36)38(29-19-10-4-11-20-29)30-21-12-5-13-22-30;1-2-4-5-3-1;/h2-26H,1H3;1-5H;/q;;+2/t26-;;/m1../s1
InChIKeySAVRWGWKBNZTMY-FBHGDYMESA-N
XLogP6.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 57380247?
The IUPAC name of CID 57380247 (CID 57380247) is not available.
What is the SMILES notation for CID 57380247?
The canonical SMILES for CID 57380247 is C[C@H]([C]1[CH][CH][CH][C]1n1nncc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 57380247?
The InChIKey is SAVRWGWKBNZTMY-FBHGDYMESA-N. The full InChI is InChI=1S/C33H28N3P2.C5H5.Fe/c1-26(37(27-15-6-2-7-16-27)28-17-8-3-9-18-28)31-23-14-24-32(31)36-33(25-34-35-36)38(29-19-10-4-11-20-29)30-21-12-5-13-22-30;1-2-4-5-3-1;/h2-26H,1H3;1-5H;/q;;+2/t26-;;/m1../s1.
What are the key properties of CID 57380247?
CID 57380247 has a molecular weight of 649.50 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57380247 is sourced from PubChem (CID 57380247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).