CID 11136491

C46H46FeN2O2P2+2 — CID 11136491

IUPAC—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.[Fe+2]
InChIInChI=1S/2C23H23NOP.Fe/c2*1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h2*3-15,17,21H,16H2,1-2H3;/q;;+2/t2*21-;/m11./s1
InChIKeyGUFBBGAPITWHJI-ITEXDBGESA-N
MW776.68 g/mol
LogP8.61
Rot. Bonds10

About CID 11136491

CID 11136491 (PubChem CID 11136491) has the molecular formula C46H46FeN2O2P2+2 and a molecular weight of 776.68 g/mol.

Molecular Properties

Compound NameCID 11136491
PubChem CID11136491
Molecular FormulaC46H46FeN2O2P2+2
Molecular Weight776.68 g/mol
Exact Mass776.24
IUPAC Name—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.[Fe+2]
InChIInChI=1S/2C23H23NOP.Fe/c2*1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h2*3-15,17,21H,16H2,1-2H3;/q;;+2/t2*21-;/m11./s1
InChIKeyGUFBBGAPITWHJI-ITEXDBGESA-N
XLogP8.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.68
LogP ≤ 58.61
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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Related Compounds

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diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane
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4-propan-2-yl-2-[2-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
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diphenyl-[11-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane
CID 11605813
(1R)-1-[(4R)-2-(2-diphenylphosphanylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethanol
CID 11494541

Frequently Asked Questions

What is the IUPAC name of CID 11136491?
The IUPAC name of CID 11136491 (CID 11136491) is not available.
What is the SMILES notation for CID 11136491?
The canonical SMILES for CID 11136491 is CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.[Fe+2].
What is the InChIKey of CID 11136491?
The InChIKey is GUFBBGAPITWHJI-ITEXDBGESA-N. The full InChI is InChI=1S/2C23H23NOP.Fe/c2*1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h2*3-15,17,21H,16H2,1-2H3;/q;;+2/t2*21-;/m11./s1.
What are the key properties of CID 11136491?
CID 11136491 has a molecular weight of 776.68 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11136491 is sourced from PubChem (CID 11136491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).