CID 170996883

C34H32ClFeN4O4-3 — CID 170996883

IUPAC—
SMILESC=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C.[Cl-].[Fe]
InChIInChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyWABFTRRMMIIYHI-HXFTUNQESA-K
MW651.95 g/mol
LogP3.46
Rot. Bonds8

About CID 170996883

CID 170996883 (PubChem CID 170996883) has the molecular formula C34H32ClFeN4O4-3 and a molecular weight of 651.95 g/mol.

Molecular Properties

Compound NameCID 170996883
PubChem CID170996883
Molecular FormulaC34H32ClFeN4O4-3
Molecular Weight651.95 g/mol
Exact Mass651.15
IUPAC Name—
SMILESC=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C.[Cl-].[Fe]
InChIInChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyWABFTRRMMIIYHI-HXFTUNQESA-K
XLogP3.46
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.95
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170996883?
The IUPAC name of CID 170996883 (CID 170996883) is not available.
What is the SMILES notation for CID 170996883?
The canonical SMILES for CID 170996883 is C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C.[Cl-].[Fe].
What is the InChIKey of CID 170996883?
The InChIKey is WABFTRRMMIIYHI-HXFTUNQESA-K. The full InChI is InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;.
What are the key properties of CID 170996883?
CID 170996883 has a molecular weight of 651.95 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170996883 is sourced from PubChem (CID 170996883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).