CID 134992242

C39H39FeNP2 — CID 134992242

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.C[C]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C21H23NP.C18H16P.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-15-12-13-18(14-15)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h4-17H,1-3H3;2-14H,1H3;/t17-;;/m1../s1
InChIKeyHHRIOFOXMBAKHS-ZEECNFPPSA-N
MW639.54 g/mol
LogP7.67
Rot. Bonds8

About CID 134992242

CID 134992242 (PubChem CID 134992242) has the molecular formula C39H39FeNP2 and a molecular weight of 639.54 g/mol.

Molecular Properties

Compound NameCID 134992242
PubChem CID134992242
Molecular FormulaC39H39FeNP2
Molecular Weight639.54 g/mol
Exact Mass639.19
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.C[C]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C21H23NP.C18H16P.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-15-12-13-18(14-15)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h4-17H,1-3H3;2-14H,1H3;/t17-;;/m1../s1
InChIKeyHHRIOFOXMBAKHS-ZEECNFPPSA-N
XLogP7.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 134992242?
The IUPAC name of CID 134992242 (CID 134992242) is not available.
What is the SMILES notation for CID 134992242?
The canonical SMILES for CID 134992242 is C[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.C[C]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].
What is the InChIKey of CID 134992242?
The InChIKey is HHRIOFOXMBAKHS-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H23NP.C18H16P.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-15-12-13-18(14-15)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h4-17H,1-3H3;2-14H,1H3;/t17-;;/m1../s1.
What are the key properties of CID 134992242?
CID 134992242 has a molecular weight of 639.54 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134992242 is sourced from PubChem (CID 134992242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).