CID 134900566

C34H27F3N2O3PdS- — CID 134900566

IUPAC—
SMILESCc1ccc(/N=C2C(=N\c3ccc(C)cc3)\c3cccc4cccc\2c34)cc1.O=S(=O)([O-])C(F)(F)F.[CH2]c1ccccc1.[Pd]
InChIInChI=1S/C26H20N2.C7H7.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;1-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7;/h3-16H,1-2H3;2-6H,1H2;(H,5,6,7);/p-1/b27-25-,28-26+;;;
InChIKeyKZXWVDKGFSHKAL-UXOYSALKSA-M
MW707.08 g/mol
LogP8.63
Rot. Bonds2

About CID 134900566

CID 134900566 (PubChem CID 134900566) has the molecular formula C34H27F3N2O3PdS- and a molecular weight of 707.08 g/mol.

Molecular Properties

Compound NameCID 134900566
PubChem CID134900566
Molecular FormulaC34H27F3N2O3PdS-
Molecular Weight707.08 g/mol
Exact Mass706.07
IUPAC Name—
SMILESCc1ccc(/N=C2C(=N\c3ccc(C)cc3)\c3cccc4cccc\2c34)cc1.O=S(=O)([O-])C(F)(F)F.[CH2]c1ccccc1.[Pd]
InChIInChI=1S/C26H20N2.C7H7.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;1-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7;/h3-16H,1-2H3;2-6H,1H2;(H,5,6,7);/p-1/b27-25-,28-26+;;;
InChIKeyKZXWVDKGFSHKAL-UXOYSALKSA-M
XLogP8.63
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.08
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 12985667
1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 101028783
CID 134900481
CID 134900481
1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 139179739
Dian m
CID 10904490
N1,N2-Bis(4-methyl-2,6-bis((R)-1-phenylethyl)phenyl)acenaphthylene-1,2-diimine
CID 141757779
N,N'-Bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine
CID 146675078
N,N'-bis[4-(trifluoromethyl)phenyl]acenaphthene-1,2-diimine
CID 10930458
carbanide;2-N-(2-fluorophenyl)-1-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel
CID 59475444
carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel
CID 59881849
2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 90086005
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 90086017

Frequently Asked Questions

What is the IUPAC name of CID 134900566?
The IUPAC name of CID 134900566 (CID 134900566) is not available.
What is the SMILES notation for CID 134900566?
The canonical SMILES for CID 134900566 is Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)\c3cccc4cccc\2c34)cc1.O=S(=O)([O-])C(F)(F)F.[CH2]c1ccccc1.[Pd].
What is the InChIKey of CID 134900566?
The InChIKey is KZXWVDKGFSHKAL-UXOYSALKSA-M. The full InChI is InChI=1S/C26H20N2.C7H7.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;1-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7;/h3-16H,1-2H3;2-6H,1H2;(H,5,6,7);/p-1/b27-25-,28-26+;;;.
What are the key properties of CID 134900566?
CID 134900566 has a molecular weight of 707.08 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134900566 is sourced from PubChem (CID 134900566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).