CID 10963004

C37H30FeNOP+2 — CID 10963004

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)[C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2]
InChIInChI=1S/C32H25NOP.C5H5.Fe/c1-5-14-24(15-6-1)30-31(25-16-7-2-8-17-25)34-32(33-30)28-22-13-23-29(28)35(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-2-4-5-3-1;/h1-23,30-31H;1-5H;/q;;+2/t30-,31-;;/m0../s1
InChIKeyCBLZATJWVCRVLK-YBZGWEFGSA-N
MW591.47 g/mol
LogP7.78
Rot. Bonds6

About CID 10963004

CID 10963004 (PubChem CID 10963004) has the molecular formula C37H30FeNOP+2 and a molecular weight of 591.47 g/mol.

Molecular Properties

Compound NameCID 10963004
PubChem CID10963004
Molecular FormulaC37H30FeNOP+2
Molecular Weight591.47 g/mol
Exact Mass591.14
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)[C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2]
InChIInChI=1S/C32H25NOP.C5H5.Fe/c1-5-14-24(15-6-1)30-31(25-16-7-2-8-17-25)34-32(33-30)28-22-13-23-29(28)35(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-2-4-5-3-1;/h1-23,30-31H;1-5H;/q;;+2/t30-,31-;;/m0../s1
InChIKeyCBLZATJWVCRVLK-YBZGWEFGSA-N
XLogP7.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 10963004?
The IUPAC name of CID 10963004 (CID 10963004) is not available.
What is the SMILES notation for CID 10963004?
The canonical SMILES for CID 10963004 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)[C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].
What is the InChIKey of CID 10963004?
The InChIKey is CBLZATJWVCRVLK-YBZGWEFGSA-N. The full InChI is InChI=1S/C32H25NOP.C5H5.Fe/c1-5-14-24(15-6-1)30-31(25-16-7-2-8-17-25)34-32(33-30)28-22-13-23-29(28)35(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-2-4-5-3-1;/h1-23,30-31H;1-5H;/q;;+2/t30-,31-;;/m0../s1.
What are the key properties of CID 10963004?
CID 10963004 has a molecular weight of 591.47 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10963004 is sourced from PubChem (CID 10963004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).