CID 10653651

C57H72FeN5O8P+2 — CID 10653651

About CID 10653651

CID 10653651 (PubChem CID 10653651) has the molecular formula C57H72FeN5O8P+2 and a molecular weight of 1042.05 g/mol.

Molecular Properties

• Compound Name: CID 10653651
• PubChem CID: 10653651
• Molecular Formula: C57H72FeN5O8P+2
• Molecular Weight: 1042.05 g/mol
• Exact Mass: 1041.45
• IUPAC Name: —
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCC(C)C)nc3=O)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2OCCCC[C]2[CH][CH][CH][CH]2)(c2ccccc2)c2ccc(OC)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
• InChI: InChI=1S/C52H67N5O8P.C5H5.Fe/c1-37(2)35-54-47-30-32-56(51(58)55-47)50-49(65-66(63-34-16-31-53)57(38(3)4)39(5)6)48(61-33-15-14-19-40-17-12-13-18-40)46(64-50)36-62-52(41-20-10-9-11-21-41,42-22-26-44(59-7)27-23-42)43-24-28-45(60-8)29-25-43;1-2-4-5-3-1;/h9-13,17-18,20-30,32,37-39,46,48-50H,14-16,19,33-36H2,1-8H3,(H,54,55,58);1-5H;/q;;+2/t46-,48-,49-,50-,66?;;/m1../s1
• InChIKey: IQXMTEFPOKVACC-YJVONGKISA-N
• XLogP: 10.88
• TPSA: 138.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.05
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 10653651?

The IUPAC name of CID 10653651 (CID 10653651) is not available.

What is the SMILES notation for CID 10653651?

The canonical SMILES for CID 10653651 is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCC(C)C)nc3=O)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2OCCCC[C]2[CH][CH][CH][CH]2)(c2ccccc2)c2ccc(OC)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].

What is the InChIKey of CID 10653651?

The InChIKey is IQXMTEFPOKVACC-YJVONGKISA-N. The full InChI is InChI=1S/C52H67N5O8P.C5H5.Fe/c1-37(2)35-54-47-30-32-56(51(58)55-47)50-49(65-66(63-34-16-31-53)57(38(3)4)39(5)6)48(61-33-15-14-19-40-17-12-13-18-40)46(64-50)36-62-52(41-20-10-9-11-21-41,42-22-26-44(59-7)27-23-42)43-24-28-45(60-8)29-25-43;1-2-4-5-3-1;/h9-13,17-18,20-30,32,37-39,46,48-50H,14-16,19,33-36H2,1-8H3,(H,54,55,58);1-5H;/q;;+2/t46-,48-,49-,50-,66?;;/m1../s1.

What are the key properties of CID 10653651?

CID 10653651 has a molecular weight of 1042.05 g/mol, XLogP of 10.88, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 10653651 is sourced from PubChem (CID 10653651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).