CID 134900481

C34H26F3N3O5PdS- — CID 134900481

IUPAC—
SMILESCc1ccc(/N=C2C(=N\c3ccc(C)cc3)\c3cccc4cccc\2c34)cc1.O=S(=O)([O-])C(F)(F)F.[CH2]c1ccc([N+](=O)[O-])cc1.[Pd]
InChIInChI=1S/C26H20N2.C7H6NO2.CHF3O3S.Pd/c1-17-9-13-20(14-10-17)27-25-22-7-3-5-19-6-4-8-23(24(19)22)26(25)28-21-15-11-18(2)12-16-21;1-6-2-4-7(5-3-6)8(9)10;2-1(3,4)8(5,6)7;/h3-16H,1-2H3;2-5H,1H2;(H,5,6,7);/p-1/b27-25-,28-26+;;;
InChIKeyLJQFRXAOWSYAAH-UXOYSALKSA-M
MW752.08 g/mol
LogP8.54
Rot. Bonds3

About CID 134900481

CID 134900481 (PubChem CID 134900481) has the molecular formula C34H26F3N3O5PdS- and a molecular weight of 752.08 g/mol.

Molecular Properties

Compound NameCID 134900481
PubChem CID134900481
Molecular FormulaC34H26F3N3O5PdS-
Molecular Weight752.08 g/mol
Exact Mass751.06
IUPAC Name—
SMILESCc1ccc(/N=C2C(=N\c3ccc(C)cc3)\c3cccc4cccc\2c34)cc1.O=S(=O)([O-])C(F)(F)F.[CH2]c1ccc([N+](=O)[O-])cc1.[Pd]
InChIInChI=1S/C26H20N2.C7H6NO2.CHF3O3S.Pd/c1-17-9-13-20(14-10-17)27-25-22-7-3-5-19-6-4-8-23(24(19)22)26(25)28-21-15-11-18(2)12-16-21;1-6-2-4-7(5-3-6)8(9)10;2-1(3,4)8(5,6)7;/h3-16H,1-2H3;2-5H,1H2;(H,5,6,7);/p-1/b27-25-,28-26+;;;
InChIKeyLJQFRXAOWSYAAH-UXOYSALKSA-M
XLogP8.54
TPSA125.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.08
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134900481?
The IUPAC name of CID 134900481 (CID 134900481) is not available.
What is the SMILES notation for CID 134900481?
The canonical SMILES for CID 134900481 is Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)\c3cccc4cccc\2c34)cc1.O=S(=O)([O-])C(F)(F)F.[CH2]c1ccc([N+](=O)[O-])cc1.[Pd].
What is the InChIKey of CID 134900481?
The InChIKey is LJQFRXAOWSYAAH-UXOYSALKSA-M. The full InChI is InChI=1S/C26H20N2.C7H6NO2.CHF3O3S.Pd/c1-17-9-13-20(14-10-17)27-25-22-7-3-5-19-6-4-8-23(24(19)22)26(25)28-21-15-11-18(2)12-16-21;1-6-2-4-7(5-3-6)8(9)10;2-1(3,4)8(5,6)7;/h3-16H,1-2H3;2-5H,1H2;(H,5,6,7);/p-1/b27-25-,28-26+;;;.
What are the key properties of CID 134900481?
CID 134900481 has a molecular weight of 752.08 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134900481 is sourced from PubChem (CID 134900481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).