CID 25258305

C55H63FeNO4P2+2 — CID 25258305

IUPAC—
SMILESCOc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](c2ccccc2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)N(C)C)c2cc(C)c(OC)c(C)c2)cc1C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C50H58NO4P2.C5H5.Fe/c1-30-22-38(23-31(2)47(30)52-11)56(39-24-32(3)48(53-12)33(4)25-39)44-20-16-15-18-42(44)46(51(9)10)43-19-17-21-45(43)57(40-26-34(5)49(54-13)35(6)27-40)41-28-36(7)50(55-14)37(8)29-41;1-2-4-5-3-1;/h15-29,46H,1-14H3;1-5H;/q;;+2/t46-;;/m0../s1
InChIKeyOLZBCQGEMIRUOH-RIFBMQLHSA-N
MW919.90 g/mol
LogP10.43
Rot. Bonds13

About CID 25258305

CID 25258305 (PubChem CID 25258305) has the molecular formula C55H63FeNO4P2+2 and a molecular weight of 919.90 g/mol.

Molecular Properties

Compound NameCID 25258305
PubChem CID25258305
Molecular FormulaC55H63FeNO4P2+2
Molecular Weight919.90 g/mol
Exact Mass919.36
IUPAC Name—
SMILESCOc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](c2ccccc2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)N(C)C)c2cc(C)c(OC)c(C)c2)cc1C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C50H58NO4P2.C5H5.Fe/c1-30-22-38(23-31(2)47(30)52-11)56(39-24-32(3)48(53-12)33(4)25-39)44-20-16-15-18-42(44)46(51(9)10)43-19-17-21-45(43)57(40-26-34(5)49(54-13)35(6)27-40)41-28-36(7)50(55-14)37(8)29-41;1-2-4-5-3-1;/h15-29,46H,1-14H3;1-5H;/q;;+2/t46-;;/m0../s1
InChIKeyOLZBCQGEMIRUOH-RIFBMQLHSA-N
XLogP10.43
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.90
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 25258305 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 25258305?
The IUPAC name of CID 25258305 (CID 25258305) is not available.
What is the SMILES notation for CID 25258305?
The canonical SMILES for CID 25258305 is COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](c2ccccc2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)N(C)C)c2cc(C)c(OC)c(C)c2)cc1C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 25258305?
The InChIKey is OLZBCQGEMIRUOH-RIFBMQLHSA-N. The full InChI is InChI=1S/C50H58NO4P2.C5H5.Fe/c1-30-22-38(23-31(2)47(30)52-11)56(39-24-32(3)48(53-12)33(4)25-39)44-20-16-15-18-42(44)46(51(9)10)43-19-17-21-45(43)57(40-26-34(5)49(54-13)35(6)27-40)41-28-36(7)50(55-14)37(8)29-41;1-2-4-5-3-1;/h15-29,46H,1-14H3;1-5H;/q;;+2/t46-;;/m0../s1.
What are the key properties of CID 25258305?
CID 25258305 has a molecular weight of 919.90 g/mol, XLogP of 10.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25258305 is sourced from PubChem (CID 25258305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).