1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one

C33H30N4O — CID 139716400

IUPAC1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one
SMILESCC(CC(=[N+]=[N-])c1ccccc1)(C(=O)C(C)(CC(=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30N4O/c1-32(27-19-11-5-12-20-27,23-29(36-34)25-15-7-3-8-16-25)31(38)33(2,28-21-13-6-14-22-28)24-30(37-35)26-17-9-4-10-18-26/h3-22H,23-24H2,1-2H3
InChIKeySQVMSFODBZXUCD-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.69
Rot. Bonds10

About 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one

1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one (PubChem CID 139716400) has the molecular formula C33H30N4O and a molecular weight of 498.63 g/mol. Its IUPAC name is 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one.

Molecular Properties

Compound Name1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one
PubChem CID139716400
Molecular FormulaC33H30N4O
Molecular Weight498.63 g/mol
Exact Mass498.24
IUPAC Name1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one
SMILESCC(CC(=[N+]=[N-])c1ccccc1)(C(=O)C(C)(CC(=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30N4O/c1-32(27-19-11-5-12-20-27,23-29(36-34)25-15-7-3-8-16-25)31(38)33(2,28-21-13-6-14-22-28)24-30(37-35)26-17-9-4-10-18-26/h3-22H,23-24H2,1-2H3
InChIKeySQVMSFODBZXUCD-UHFFFAOYSA-N
XLogP6.69
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one?
The IUPAC name of 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one (CID 139716400) is 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one.
What is the SMILES notation for 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one?
The canonical SMILES for 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one is CC(CC(=[N+]=[N-])c1ccccc1)(C(=O)C(C)(CC(=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one?
The InChIKey is SQVMSFODBZXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O/c1-32(27-19-11-5-12-20-27,23-29(36-34)25-15-7-3-8-16-25)31(38)33(2,28-21-13-6-14-22-28)24-30(37-35)26-17-9-4-10-18-26/h3-22H,23-24H2,1-2H3.
What are the key properties of 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one?
1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one has a molecular weight of 498.63 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-didiazo-3,5-dimethyl-1,3,5,7-tetraphenylheptan-4-one is sourced from PubChem (CID 139716400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).