azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)

C40H34MoN3O2 — CID 11039704

IUPACazanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)
SMILESN#[Mo].O=C1C(c2ccccc2)=CC=C/C1=C\NCc1ccccc1.O=C1C(c2ccccc2)=CC=C/C1=C\NCc1ccccc1
InChIInChI=1S/2C20H17NO.Mo.N/c2*22-20-18(15-21-14-16-8-3-1-4-9-16)12-7-13-19(20)17-10-5-2-6-11-17;;/h2*1-13,15,21H,14H2;;/b2*18-15+;;
InChIKeyLPUBZRCLUHTWHN-RFGOEKNLSA-N
MW684.67 g/mol
LogP7.78
Rot. Bonds8

About azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)

azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one) (PubChem CID 11039704) has the molecular formula C40H34MoN3O2 and a molecular weight of 684.67 g/mol. Its IUPAC name is azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one).

Molecular Properties

Compound Nameazanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)
PubChem CID11039704
Molecular FormulaC40H34MoN3O2
Molecular Weight684.67 g/mol
Exact Mass686.17
IUPAC Nameazanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)
SMILESN#[Mo].O=C1C(c2ccccc2)=CC=C/C1=C\NCc1ccccc1.O=C1C(c2ccccc2)=CC=C/C1=C\NCc1ccccc1
InChIInChI=1S/2C20H17NO.Mo.N/c2*22-20-18(15-21-14-16-8-3-1-4-9-16)12-7-13-19(20)17-10-5-2-6-11-17;;/h2*1-13,15,21H,14H2;;/b2*18-15+;;
InChIKeyLPUBZRCLUHTWHN-RFGOEKNLSA-N
XLogP7.78
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)?
The IUPAC name of azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one) (CID 11039704) is azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one).
What is the SMILES notation for azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)?
The canonical SMILES for azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one) is N#[Mo].O=C1C(c2ccccc2)=CC=C/C1=C\NCc1ccccc1.O=C1C(c2ccccc2)=CC=C/C1=C\NCc1ccccc1.
What is the InChIKey of azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)?
The InChIKey is LPUBZRCLUHTWHN-RFGOEKNLSA-N. The full InChI is InChI=1S/2C20H17NO.Mo.N/c2*22-20-18(15-21-14-16-8-3-1-4-9-16)12-7-13-19(20)17-10-5-2-6-11-17;;/h2*1-13,15,21H,14H2;;/b2*18-15+;;.
What are the key properties of azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one)?
azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one) has a molecular weight of 684.67 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidynemolybdenum;bis((6E)-6-[(benzylamino)methylidene]-2-phenylcyclohexa-2,4-dien-1-one) is sourced from PubChem (CID 11039704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).