CID 11285664

C42H48FeOS4+2 — CID 11285664

IUPAC—
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc(-c3sc(CCC[C]4[CH][CH][CH][CH]4)cc3CCCCCC)s2)s1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C37H43OS4.C5H5.Fe/c1-3-5-7-9-17-28-24-30(19-13-16-27-14-11-12-15-27)39-36(28)34-22-20-32(41-34)33-21-23-35(42-33)37-29(18-10-8-6-4-2)25-31(26-38)40-37;1-2-4-5-3-1;/h11-12,14-15,20-26H,3-10,13,16-19H2,1-2H3;1-5H;/q;;+2
InChIKeyFOJYKADTYBIUBH-UHFFFAOYSA-N
MW752.96 g/mol
LogP13.74
Rot. Bonds18

About CID 11285664

CID 11285664 (PubChem CID 11285664) has the molecular formula C42H48FeOS4+2 and a molecular weight of 752.96 g/mol.

Molecular Properties

Compound NameCID 11285664
PubChem CID11285664
Molecular FormulaC42H48FeOS4+2
Molecular Weight752.96 g/mol
Exact Mass752.19
IUPAC Name—
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc(-c3sc(CCC[C]4[CH][CH][CH][CH]4)cc3CCCCCC)s2)s1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C37H43OS4.C5H5.Fe/c1-3-5-7-9-17-28-24-30(19-13-16-27-14-11-12-15-27)39-36(28)34-22-20-32(41-34)33-21-23-35(42-33)37-29(18-10-8-6-4-2)25-31(26-38)40-37;1-2-4-5-3-1;/h11-12,14-15,20-26H,3-10,13,16-19H2,1-2H3;1-5H;/q;;+2
InChIKeyFOJYKADTYBIUBH-UHFFFAOYSA-N
XLogP13.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 100938452
S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
CID 101025709
3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 11513597
tributyl-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]stannane
CID 11600630
4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 161348777
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
1-[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-[4-[[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylideneamino]phenyl]methanimine
CID 122224510
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
CID 86058411
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397

Frequently Asked Questions

What is the IUPAC name of CID 11285664?
The IUPAC name of CID 11285664 (CID 11285664) is not available.
What is the SMILES notation for CID 11285664?
The canonical SMILES for CID 11285664 is CCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc(-c3sc(CCC[C]4[CH][CH][CH][CH]4)cc3CCCCCC)s2)s1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11285664?
The InChIKey is FOJYKADTYBIUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43OS4.C5H5.Fe/c1-3-5-7-9-17-28-24-30(19-13-16-27-14-11-12-15-27)39-36(28)34-22-20-32(41-34)33-21-23-35(42-33)37-29(18-10-8-6-4-2)25-31(26-38)40-37;1-2-4-5-3-1;/h11-12,14-15,20-26H,3-10,13,16-19H2,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 11285664?
CID 11285664 has a molecular weight of 752.96 g/mol, XLogP of 13.74, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11285664 is sourced from PubChem (CID 11285664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).