16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene

C38H23N3S — CID 122466029

About 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene

16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene (PubChem CID 122466029) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
• PubChem CID: 122466029
• Molecular Formula: C38H23N3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.16
• IUPAC Name: 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4cc5cc6c(cc5cc43)sc3ccccc36)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C38H23N3S/c1-3-11-24(12-4-1)32-23-37(40-38(39-32)25-13-5-2-6-14-25)41-33-17-9-7-15-28(33)30-19-26-20-31-29-16-8-10-18-35(29)42-36(31)22-27(26)21-34(30)41/h1-23H
• InChIKey: WHWVNSUWGUWGNF-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene?

The IUPAC name of 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene (CID 122466029) is 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene?

The canonical SMILES for 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene is c1ccc(-c2cc(-n3c4ccccc4c4cc5cc6c(cc5cc43)sc3ccccc36)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene?

The InChIKey is WHWVNSUWGUWGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-3-11-24(12-4-1)32-23-37(40-38(39-32)25-13-5-2-6-14-25)41-33-17-9-7-15-28(33)30-19-26-20-31-29-16-8-10-18-35(29)42-36(31)22-27(26)21-34(30)41/h1-23H.

What are the key properties of 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene?

16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene has a molecular weight of 553.69 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 122466029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).