CID 135083976

C50H53FeP3 — CID 135083976

IUPAC—
SMILESCC(C)(C)[C]1[CH][C](P(c2ccccc2)c2ccccc2)[C](P(c2ccccc2)c2ccccc2)[CH]1.CC(C)P([C]1[CH][CH][CH][C]1c1ccccc1)C(C)C.[Fe]
InChIInChI=1S/C33H31P2.C17H22P.Fe/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;1-13(2)18(14(3)4)17-12-8-11-16(17)15-9-6-5-7-10-15;/h4-25H,1-3H3;5-14H,1-4H3;
InChIKeyPUESYWAOSWOJBC-UHFFFAOYSA-N
MW802.74 g/mol
LogP12.42
Rot. Bonds10

About CID 135083976

CID 135083976 (PubChem CID 135083976) has the molecular formula C50H53FeP3 and a molecular weight of 802.74 g/mol.

Molecular Properties

Compound NameCID 135083976
PubChem CID135083976
Molecular FormulaC50H53FeP3
Molecular Weight802.74 g/mol
Exact Mass802.27
IUPAC Name—
SMILESCC(C)(C)[C]1[CH][C](P(c2ccccc2)c2ccccc2)[C](P(c2ccccc2)c2ccccc2)[CH]1.CC(C)P([C]1[CH][CH][CH][C]1c1ccccc1)C(C)C.[Fe]
InChIInChI=1S/C33H31P2.C17H22P.Fe/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;1-13(2)18(14(3)4)17-12-8-11-16(17)15-9-6-5-7-10-15;/h4-25H,1-3H3;5-14H,1-4H3;
InChIKeyPUESYWAOSWOJBC-UHFFFAOYSA-N
XLogP12.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.74
LogP ≤ 512.42
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 135083976?
The IUPAC name of CID 135083976 (CID 135083976) is not available.
What is the SMILES notation for CID 135083976?
The canonical SMILES for CID 135083976 is CC(C)(C)[C]1[CH][C](P(c2ccccc2)c2ccccc2)[C](P(c2ccccc2)c2ccccc2)[CH]1.CC(C)P([C]1[CH][CH][CH][C]1c1ccccc1)C(C)C.[Fe].
What is the InChIKey of CID 135083976?
The InChIKey is PUESYWAOSWOJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31P2.C17H22P.Fe/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;1-13(2)18(14(3)4)17-12-8-11-16(17)15-9-6-5-7-10-15;/h4-25H,1-3H3;5-14H,1-4H3;.
What are the key properties of CID 135083976?
CID 135083976 has a molecular weight of 802.74 g/mol, XLogP of 12.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135083976 is sourced from PubChem (CID 135083976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).