ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene

C27H40N6 — CID 158007531

IUPACethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene
SMILESC/N=N/c1ccc(-c2ccc(/N=N/C)cc2)cc1.C/N=N/c1ccccc1.CC.CC.CC
InChIInChI=1S/C14H14N4.C7H8N2.3C2H6/c1-15-17-13-7-3-11(4-8-13)12-5-9-14(10-6-12)18-16-2;1-8-9-7-5-3-2-4-6-7;3*1-2/h3-10H,1-2H3;2-6H,1H3;3*1-2H3/b17-15+,18-16+;9-8+;;;
InChIKeyFEMALWQHPCPLCC-CKXXOOJMSA-N
MW448.66 g/mol
LogP10.26
Rot. Bonds4

About ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene

ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene (PubChem CID 158007531) has the molecular formula C27H40N6 and a molecular weight of 448.66 g/mol. Its IUPAC name is ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene.

Molecular Properties

Compound Nameethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene
PubChem CID158007531
Molecular FormulaC27H40N6
Molecular Weight448.66 g/mol
Exact Mass448.33
IUPAC Nameethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene
SMILESC/N=N/c1ccc(-c2ccc(/N=N/C)cc2)cc1.C/N=N/c1ccccc1.CC.CC.CC
InChIInChI=1S/C14H14N4.C7H8N2.3C2H6/c1-15-17-13-7-3-11(4-8-13)12-5-9-14(10-6-12)18-16-2;1-8-9-7-5-3-2-4-6-7;3*1-2/h3-10H,1-2H3;2-6H,1H3;3*1-2H3/b17-15+,18-16+;9-8+;;;
InChIKeyFEMALWQHPCPLCC-CKXXOOJMSA-N
XLogP10.26
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 510.26
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene?
The IUPAC name of ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene (CID 158007531) is ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene.
What is the SMILES notation for ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene?
The canonical SMILES for ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene is C/N=N/c1ccc(-c2ccc(/N=N/C)cc2)cc1.C/N=N/c1ccccc1.CC.CC.CC.
What is the InChIKey of ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene?
The InChIKey is FEMALWQHPCPLCC-CKXXOOJMSA-N. The full InChI is InChI=1S/C14H14N4.C7H8N2.3C2H6/c1-15-17-13-7-3-11(4-8-13)12-5-9-14(10-6-12)18-16-2;1-8-9-7-5-3-2-4-6-7;3*1-2/h3-10H,1-2H3;2-6H,1H3;3*1-2H3/b17-15+,18-16+;9-8+;;;.
What are the key properties of ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene?
ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene has a molecular weight of 448.66 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl-[4-[4-(methyldiazenyl)phenyl]phenyl]diazene;methyl(phenyl)diazene is sourced from PubChem (CID 158007531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).