CID 44541983

C38H32FeN3PS+2 — CID 44541983

IUPAC—
SMILESC[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1Sc1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C33H27N3PS.C5H5.Fe/c1-25(30-23-14-24-31(30)37(27-17-8-3-9-18-27)28-19-10-4-11-20-28)36-33(38-29-21-12-5-13-22-29)32(34-35-36)26-15-6-2-7-16-26;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q;;+2/t25-;;/m0../s1
InChIKeyIHYPZUVYMKBKCD-WLOLSGMKSA-N
MW649.58 g/mol
LogP8.54
Rot. Bonds8

About CID 44541983

CID 44541983 (PubChem CID 44541983) has the molecular formula C38H32FeN3PS+2 and a molecular weight of 649.58 g/mol.

Molecular Properties

Compound NameCID 44541983
PubChem CID44541983
Molecular FormulaC38H32FeN3PS+2
Molecular Weight649.58 g/mol
Exact Mass649.14
IUPAC Name—
SMILESC[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1Sc1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C33H27N3PS.C5H5.Fe/c1-25(30-23-14-24-31(30)37(27-17-8-3-9-18-27)28-19-10-4-11-20-28)36-33(38-29-21-12-5-13-22-29)32(34-35-36)26-15-6-2-7-16-26;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q;;+2/t25-;;/m0../s1
InChIKeyIHYPZUVYMKBKCD-WLOLSGMKSA-N
XLogP8.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 44541983?
The IUPAC name of CID 44541983 (CID 44541983) is not available.
What is the SMILES notation for CID 44541983?
The canonical SMILES for CID 44541983 is C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1Sc1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 44541983?
The InChIKey is IHYPZUVYMKBKCD-WLOLSGMKSA-N. The full InChI is InChI=1S/C33H27N3PS.C5H5.Fe/c1-25(30-23-14-24-31(30)37(27-17-8-3-9-18-27)28-19-10-4-11-20-28)36-33(38-29-21-12-5-13-22-29)32(34-35-36)26-15-6-2-7-16-26;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q;;+2/t25-;;/m0../s1.
What are the key properties of CID 44541983?
CID 44541983 has a molecular weight of 649.58 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44541983 is sourced from PubChem (CID 44541983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).