CID 139138697

C104H112Cl8Fe4N4O16 — CID 139138697

IUPAC—
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.ClCCl.ClCCl.ClCCl.ClCCl.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[N]=O.[N]=O.[N]=O.[N]=O.[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/4C25H26O2.4CH2Cl2.4Fe.4NO.4H2O/c4*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;4*2-1-3;;;;;4*1-2;;;;/h4*7-13H,1-6H3,(H,26,27);4*1H2;;;;;;;;;4*1H2/q;;;;;;;;4*+2;;;;;;;;/p-8
InChIKeySNSCKSLTGSMXDW-UHFFFAOYSA-F
MW2181.06 g/mol
LogP24.12
Rot. Bonds12

About CID 139138697

CID 139138697 (PubChem CID 139138697) has the molecular formula C104H112Cl8Fe4N4O16 and a molecular weight of 2181.06 g/mol.

Molecular Properties

Compound NameCID 139138697
PubChem CID139138697
Molecular FormulaC104H112Cl8Fe4N4O16
Molecular Weight2181.06 g/mol
Exact Mass2176.30
IUPAC Name—
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.ClCCl.ClCCl.ClCCl.ClCCl.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[N]=O.[N]=O.[N]=O.[N]=O.[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/4C25H26O2.4CH2Cl2.4Fe.4NO.4H2O/c4*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;4*2-1-3;;;;;4*1-2;;;;/h4*7-13H,1-6H3,(H,26,27);4*1H2;;;;;;;;;4*1H2/q;;;;;;;;4*+2;;;;;;;;/p-8
InChIKeySNSCKSLTGSMXDW-UHFFFAOYSA-F
XLogP24.12
TPSA438.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.06
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139138697?
The IUPAC name of CID 139138697 (CID 139138697) is not available.
What is the SMILES notation for CID 139138697?
The canonical SMILES for CID 139138697 is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.ClCCl.ClCCl.ClCCl.ClCCl.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[N]=O.[N]=O.[N]=O.[N]=O.[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of CID 139138697?
The InChIKey is SNSCKSLTGSMXDW-UHFFFAOYSA-F. The full InChI is InChI=1S/4C25H26O2.4CH2Cl2.4Fe.4NO.4H2O/c4*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;4*2-1-3;;;;;4*1-2;;;;/h4*7-13H,1-6H3,(H,26,27);4*1H2;;;;;;;;;4*1H2/q;;;;;;;;4*+2;;;;;;;;/p-8.
What are the key properties of CID 139138697?
CID 139138697 has a molecular weight of 2181.06 g/mol, XLogP of 24.12, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139138697 is sourced from PubChem (CID 139138697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).