14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C27H28N2S — CID 22736072

About 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 22736072) has the molecular formula C27H28N2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

• Compound Name: 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
• PubChem CID: 22736072
• Molecular Formula: C27H28N2S
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.20
• IUPAC Name: 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
• SMILES: c1ccc(-c2ccc(CN3CCC4C(C3)c3cccc5c3N4CCCS5)cc2)cc1
• InChI: InChI=1S/C27H28N2S/c1-2-6-21(7-3-1)22-12-10-20(11-13-22)18-28-16-14-25-24(19-28)23-8-4-9-26-27(23)29(25)15-5-17-30-26/h1-4,6-13,24-25H,5,14-19H2
• InChIKey: IOBBNWHLUCLUAP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?

The IUPAC name of 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 22736072) is 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

What is the SMILES notation for 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?

The canonical SMILES for 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is c1ccc(-c2ccc(CN3CCC4C(C3)c3cccc5c3N4CCCS5)cc2)cc1.

What is the InChIKey of 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?

The InChIKey is IOBBNWHLUCLUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S/c1-2-6-21(7-3-1)22-12-10-20(11-13-22)18-28-16-14-25-24(19-28)23-8-4-9-26-27(23)29(25)15-5-17-30-26/h1-4,6-13,24-25H,5,14-19H2.

What are the key properties of 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?

14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 412.60 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 22736072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).