carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate

C33H42FeO6Si — CID 135076638

About carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate

carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate (PubChem CID 135076638) has the molecular formula C33H42FeO6Si and a molecular weight of 618.62 g/mol. Its IUPAC name is carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate.

Molecular Properties

• Compound Name: carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate
• PubChem CID: 135076638
• Molecular Formula: C33H42FeO6Si
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.21
• IUPAC Name: carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate
• SMILES: CCCC[C@H]([CH-]C(=O)OC)C1=CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Fe+2]
• InChI: InChI=1S/C29H39O3Si.3CO.CH3.Fe/c1-6-7-14-23(22-28(30)31-5)24-19-20-25(21-24)32-33(29(2,3)4,26-15-10-8-11-16-26)27-17-12-9-13-18-27;3*1-2;;/h8-13,15-19,22-23,25H,6-7,14,20-21H2,1-5H3;;;;1H3;/q-1;;;;-1;+2/t23-,25+;;;;;/m1...../s1
• InChIKey: KQHILJCNYOGPBH-OIVBAJMCSA-N
• XLogP: 6.17
• TPSA: 95.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate?

The IUPAC name of carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate (CID 135076638) is carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate.

What is the SMILES notation for carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate?

The canonical SMILES for carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate is CCCC[C@H]([CH-]C(=O)OC)C1=CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Fe+2].

What is the InChIKey of carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate?

The InChIKey is KQHILJCNYOGPBH-OIVBAJMCSA-N. The full InChI is InChI=1S/C29H39O3Si.3CO.CH3.Fe/c1-6-7-14-23(22-28(30)31-5)24-19-20-25(21-24)32-33(29(2,3)4,26-15-10-8-11-16-26)27-17-12-9-13-18-27;3*1-2;;/h8-13,15-19,22-23,25H,6-7,14,20-21H2,1-5H3;;;;1H3;/q-1;;;;-1;+2/t23-,25+;;;;;/m1...../s1.

What are the key properties of carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate?

carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate has a molecular weight of 618.62 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate is sourced from PubChem (CID 135076638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).