16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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

C44H27N3S — CID 122466104

About 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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 122466104) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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: 122466104
• Molecular Formula: C44H27N3S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.19
• IUPAC Name: 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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(-c3ccc(-n4c5ccccc5c5cc6cc7c(cc6cc54)sc4ccccc47)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C44H27N3S/c1-3-11-28(12-4-1)38-27-39(46-44(45-38)30-13-5-2-6-14-30)29-19-21-33(22-20-29)47-40-17-9-7-15-34(40)36-23-31-24-37-35-16-8-10-18-42(35)48-43(37)26-32(31)25-41(36)47/h1-27H
• InChIKey: WZYRXDDNNDKHDE-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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 122466104) is 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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(-c3ccc(-n4c5ccccc5c5cc6cc7c(cc6cc54)sc4ccccc47)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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 WZYRXDDNNDKHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-3-11-28(12-4-1)38-27-39(46-44(45-38)30-13-5-2-6-14-30)29-19-21-33(22-20-29)47-40-17-9-7-15-34(40)36-23-31-24-37-35-16-8-10-18-42(35)48-43(37)26-32(31)25-41(36)47/h1-27H.

What are the key properties of 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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 629.79 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-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 122466104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).