10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one

C44H38Cl2F6N4O2 — CID 58013404

IUPAC10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one
SMILESO=C1C2=C(CCCC2)C(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Cl)c(/N=N/C=C4C5=C(CCCC5)C(=O)C5=C4CCCC5)cc3C(F)(F)F)cc2Cl)C2=C1CCCC2
InChIInChI=1S/C44H38Cl2F6N4O2/c45-37-17-31(35(43(47,48)49)19-39(37)55-53-21-33-23-9-1-5-13-27(23)41(57)28-14-6-2-10-24(28)33)32-18-38(46)40(20-36(32)44(50,51)52)56-54-22-34-25-11-3-7-15-29(25)42(58)30-16-8-4-12-26(30)34/h17-22H,1-16H2/b55-53+,56-54+
InChIKeyKYRPDOGWHZBMRW-DSZBTAPASA-N
MW839.71 g/mol
LogP15.28
Rot. Bonds5

About 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one

10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one (PubChem CID 58013404) has the molecular formula C44H38Cl2F6N4O2 and a molecular weight of 839.71 g/mol. Its IUPAC name is 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one.

Molecular Properties

Compound Name10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one
PubChem CID58013404
Molecular FormulaC44H38Cl2F6N4O2
Molecular Weight839.71 g/mol
Exact Mass838.23
IUPAC Name10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one
SMILESO=C1C2=C(CCCC2)C(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Cl)c(/N=N/C=C4C5=C(CCCC5)C(=O)C5=C4CCCC5)cc3C(F)(F)F)cc2Cl)C2=C1CCCC2
InChIInChI=1S/C44H38Cl2F6N4O2/c45-37-17-31(35(43(47,48)49)19-39(37)55-53-21-33-23-9-1-5-13-27(23)41(57)28-14-6-2-10-24(28)33)32-18-38(46)40(20-36(32)44(50,51)52)56-54-22-34-25-11-3-7-15-29(25)42(58)30-16-8-4-12-26(30)34/h17-22H,1-16H2/b55-53+,56-54+
InChIKeyKYRPDOGWHZBMRW-DSZBTAPASA-N
XLogP15.28
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.71
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one?
The IUPAC name of 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one (CID 58013404) is 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one.
What is the SMILES notation for 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one?
The canonical SMILES for 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one is O=C1C2=C(CCCC2)C(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Cl)c(/N=N/C=C4C5=C(CCCC5)C(=O)C5=C4CCCC5)cc3C(F)(F)F)cc2Cl)C2=C1CCCC2.
What is the InChIKey of 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one?
The InChIKey is KYRPDOGWHZBMRW-DSZBTAPASA-N. The full InChI is InChI=1S/C44H38Cl2F6N4O2/c45-37-17-31(35(43(47,48)49)19-39(37)55-53-21-33-23-9-1-5-13-27(23)41(57)28-14-6-2-10-24(28)33)32-18-38(46)40(20-36(32)44(50,51)52)56-54-22-34-25-11-3-7-15-29(25)42(58)30-16-8-4-12-26(30)34/h17-22H,1-16H2/b55-53+,56-54+.
What are the key properties of 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one?
10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one has a molecular weight of 839.71 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[[2-chloro-4-[5-chloro-4-[(10-oxo-1,2,3,4,5,6,7,8-octahydroanthracen-9-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-1,2,3,4,5,6,7,8-octahydroanthracen-9-one is sourced from PubChem (CID 58013404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).