CID 165095874

C68H58B2Cl3F12FeN25O9Sn — CID 165095874

IUPAC—
SMILESCl.Cl[Sn]Cl.N.Nc1cccnc1Nc1cc(Nc2ncccc2N)cc(C(F)(F)F)c1.Nc1cccnc1Nc1cc(Nc2ncccc2N)cc(C(F)(F)F)c1.O.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.[B].[B].[Fe]
InChIInChI=1S/2C17H11F3N6O4.2C17H15F3N6.2B.3ClH.Fe.H3N.H2O.Sn/c2*18-17(19,20)10-7-11(23-15-13(25(27)28)3-1-5-21-15)9-12(8-10)24-16-14(26(29)30)4-2-6-22-16;2*18-17(19,20)10-7-11(25-15-13(21)3-1-5-23-15)9-12(8-10)26-16-14(22)4-2-6-24-16;;;;;;;;;/h2*1-9H,(H,21,23)(H,22,24);2*1-9H,21-22H2,(H,23,25)(H,24,26);;;3*1H;;1H3;1H2;/q;;;;;;;;;;;;+2/p-2
InChIKeyMDNDWYNGUCHOCH-UHFFFAOYSA-L
MW1899.89 g/mol
LogP17.89
Rot. Bonds20

About CID 165095874

CID 165095874 (PubChem CID 165095874) has the molecular formula C68H58B2Cl3F12FeN25O9Sn and a molecular weight of 1899.89 g/mol.

Molecular Properties

Compound NameCID 165095874
PubChem CID165095874
Molecular FormulaC68H58B2Cl3F12FeN25O9Sn
Molecular Weight1899.89 g/mol
Exact Mass1899.23
IUPAC Name—
SMILESCl.Cl[Sn]Cl.N.Nc1cccnc1Nc1cc(Nc2ncccc2N)cc(C(F)(F)F)c1.Nc1cccnc1Nc1cc(Nc2ncccc2N)cc(C(F)(F)F)c1.O.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.[B].[B].[Fe]
InChIInChI=1S/2C17H11F3N6O4.2C17H15F3N6.2B.3ClH.Fe.H3N.H2O.Sn/c2*18-17(19,20)10-7-11(23-15-13(25(27)28)3-1-5-21-15)9-12(8-10)24-16-14(26(29)30)4-2-6-22-16;2*18-17(19,20)10-7-11(25-15-13(21)3-1-5-23-15)9-12(8-10)26-16-14(22)4-2-6-24-16;;;;;;;;;/h2*1-9H,(H,21,23)(H,22,24);2*1-9H,21-22H2,(H,23,25)(H,24,26);;;3*1H;;1H3;1H2;/q;;;;;;;;;;;;+2/p-2
InChIKeyMDNDWYNGUCHOCH-UHFFFAOYSA-L
XLogP17.89
TPSA542.50 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001899.89
LogP ≤ 517.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165095874?
The IUPAC name of CID 165095874 (CID 165095874) is not available.
What is the SMILES notation for CID 165095874?
The canonical SMILES for CID 165095874 is Cl.Cl[Sn]Cl.N.Nc1cccnc1Nc1cc(Nc2ncccc2N)cc(C(F)(F)F)c1.Nc1cccnc1Nc1cc(Nc2ncccc2N)cc(C(F)(F)F)c1.O.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.[B].[B].[Fe].
What is the InChIKey of CID 165095874?
The InChIKey is MDNDWYNGUCHOCH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H11F3N6O4.2C17H15F3N6.2B.3ClH.Fe.H3N.H2O.Sn/c2*18-17(19,20)10-7-11(23-15-13(25(27)28)3-1-5-21-15)9-12(8-10)24-16-14(26(29)30)4-2-6-22-16;2*18-17(19,20)10-7-11(25-15-13(21)3-1-5-23-15)9-12(8-10)26-16-14(22)4-2-6-24-16;;;;;;;;;/h2*1-9H,(H,21,23)(H,22,24);2*1-9H,21-22H2,(H,23,25)(H,24,26);;;3*1H;;1H3;1H2;/q;;;;;;;;;;;;+2/p-2.
What are the key properties of CID 165095874?
CID 165095874 has a molecular weight of 1899.89 g/mol, XLogP of 17.89, 20 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165095874 is sourced from PubChem (CID 165095874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).