CID 134991259

C41H42FeP2 — CID 134991259

IUPAC—
SMILESC[C]1[CH][CH][CH][CH]1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)c1.[Fe]
InChIInChI=1S/C35H35P2.C6H7.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-6-4-2-3-5-6;/h6-24,29H,1-5H3;2-5H,1H3;/t29-;;/m1../s1
InChIKeyOIUDNYJNXSRNHE-SYXKTQFYSA-N
MW652.58 g/mol
LogP9.02
Rot. Bonds7

About CID 134991259

CID 134991259 (PubChem CID 134991259) has the molecular formula C41H42FeP2 and a molecular weight of 652.58 g/mol.

Molecular Properties

Compound NameCID 134991259
PubChem CID134991259
Molecular FormulaC41H42FeP2
Molecular Weight652.58 g/mol
Exact Mass652.21
IUPAC Name—
SMILESC[C]1[CH][CH][CH][CH]1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)c1.[Fe]
InChIInChI=1S/C35H35P2.C6H7.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-6-4-2-3-5-6;/h6-24,29H,1-5H3;2-5H,1H3;/t29-;;/m1../s1
InChIKeyOIUDNYJNXSRNHE-SYXKTQFYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.58
LogP ≤ 59.02
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 134991259?
The IUPAC name of CID 134991259 (CID 134991259) is not available.
What is the SMILES notation for CID 134991259?
The canonical SMILES for CID 134991259 is C[C]1[CH][CH][CH][CH]1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)c1.[Fe].
What is the InChIKey of CID 134991259?
The InChIKey is OIUDNYJNXSRNHE-SYXKTQFYSA-N. The full InChI is InChI=1S/C35H35P2.C6H7.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-6-4-2-3-5-6;/h6-24,29H,1-5H3;2-5H,1H3;/t29-;;/m1../s1.
What are the key properties of CID 134991259?
CID 134991259 has a molecular weight of 652.58 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991259 is sourced from PubChem (CID 134991259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).