dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline

C96H97N7OS — CID 162161049

About dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline

dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline (PubChem CID 162161049) has the molecular formula C96H97N7OS and a molecular weight of 1396.95 g/mol. Its IUPAC name is dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline.

Molecular Properties

• Compound Name: dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline
• PubChem CID: 162161049
• Molecular Formula: C96H97N7OS
• Molecular Weight: 1396.95 g/mol
• Exact Mass: 1395.75
• IUPAC Name: dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline
• SMILES: CC.CC.CC.CC.CC.CC.Cc1cc2cccnc2c2ncccc12.c1ccc(-c2cccc(-c3ccccc3)n2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C17H13N.C13H10N2.C12H8N2.C12H8O.C12H8S.2C9H7N.6C2H6/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;6*1-2/h1-13H;2-8H,1H3;1-8H;2*1-8H;2*1-7H;6*1-2H3
• InChIKey: ZMMIKMFGSJZDRS-UHFFFAOYSA-N
• XLogP: 28.56
• TPSA: 103.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.95
LogP ≤ 5	28.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline?

The IUPAC name of dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline (CID 162161049) is dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline.

What is the SMILES notation for dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline?

The canonical SMILES for dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline is CC.CC.CC.CC.CC.CC.Cc1cc2cccnc2c2ncccc12.c1ccc(-c2cccc(-c3ccccc3)n2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline?

The InChIKey is ZMMIKMFGSJZDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N.C13H10N2.C12H8N2.C12H8O.C12H8S.2C9H7N.6C2H6/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;6*1-2/h1-13H;2-8H,1H3;1-8H;2*1-8H;2*1-7H;6*1-2H3.

What are the key properties of dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline?

dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline has a molecular weight of 1396.95 g/mol, XLogP of 28.56, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline is sourced from PubChem (CID 162161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).