iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone

C33H51FeN6O12 — CID 6441418

IUPACiron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
SMILESC/C1=C/C(=O)N([O-])CCCC(N)C(=O)OCC/C(C)=C\C(=O)N([O-])CCCC(N)C(=O)OCC/C(C)=C\C(=O)N([O-])CCCC(N)C(=O)OCC1.[Fe+3]
InChIInChI=1S/C33H51N6O12.Fe/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22;/h19-21,25-27H,4-18,34-36H2,1-3H3;/q-3;+3/b22-19-,23-21-,24-20-;
InChIKeyKUQNHSOWVDQAOF-BBXZRSJSSA-N
MW779.65 g/mol
LogP0.94
Rot. Bonds

About iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone

iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone (PubChem CID 6441418) has the molecular formula C33H51FeN6O12 and a molecular weight of 779.65 g/mol. Its IUPAC name is iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone.

Molecular Properties

Compound Nameiron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
PubChem CID6441418
Molecular FormulaC33H51FeN6O12
Molecular Weight779.65 g/mol
Exact Mass779.29
IUPAC Nameiron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
SMILESC/C1=C/C(=O)N([O-])CCCC(N)C(=O)OCC/C(C)=C\C(=O)N([O-])CCCC(N)C(=O)OCC/C(C)=C\C(=O)N([O-])CCCC(N)C(=O)OCC1.[Fe+3]
InChIInChI=1S/C33H51N6O12.Fe/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22;/h19-21,25-27H,4-18,34-36H2,1-3H3;/q-3;+3/b22-19-,23-21-,24-20-;
InChIKeyKUQNHSOWVDQAOF-BBXZRSJSSA-N
XLogP0.94
TPSA287.07 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.65
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
The IUPAC name of iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone (CID 6441418) is iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone.
What is the SMILES notation for iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
The canonical SMILES for iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone is C/C1=C/C(=O)N([O-])CCCC(N)C(=O)OCC/C(C)=C\C(=O)N([O-])CCCC(N)C(=O)OCC/C(C)=C\C(=O)N([O-])CCCC(N)C(=O)OCC1.[Fe+3].
What is the InChIKey of iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
The InChIKey is KUQNHSOWVDQAOF-BBXZRSJSSA-N. The full InChI is InChI=1S/C33H51N6O12.Fe/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22;/h19-21,25-27H,4-18,34-36H2,1-3H3;/q-3;+3/b22-19-,23-21-,24-20-;.
What are the key properties of iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone has a molecular weight of 779.65 g/mol, XLogP of 0.94, 0 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);(9Z,21Z,33Z)-3,15,27-triamino-10,22,34-trimethyl-7,19,31-trioxido-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone is sourced from PubChem (CID 6441418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).