9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

C44H27N3S — CID 122466121

About 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (PubChem CID 122466121) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• PubChem CID: 122466121
• Molecular Formula: C44H27N3S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.19
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4cc5ccccc5cc46)cc3)n2)cc1
• InChI: InChI=1S/C44H27N3S/c1-3-11-28(12-4-1)36-27-37(29-13-5-2-6-14-29)46-44(45-36)30-19-21-33(22-20-30)47-38-18-10-9-17-34(38)42-39(47)23-24-40-43(42)35-25-31-15-7-8-16-32(31)26-41(35)48-40/h1-27H
• InChIKey: MVLWITRYAYCFMS-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 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (CID 122466121) is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4cc5ccccc5cc46)cc3)n2)cc1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

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

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-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 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 122466121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).