22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C48H25N3S2 — CID 126621531

About 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621531) has the molecular formula C48H25N3S2 and a molecular weight of 707.88 g/mol. Its IUPAC name is 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 126621531
• Molecular Formula: C48H25N3S2
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.15
• IUPAC Name: 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: c1cc2ccc3cc(-c4nc(-n5c6ccccc6c6cc7ccc8sc9ccccc9c8c7cc65)nc5c4sc4ccccc45)cc4ccc(c1)c2c34
• InChI: InChI=1S/C48H25N3S2/c1-4-13-37-32(10-1)36-24-28-20-21-41-44(33-11-2-5-14-39(33)52-41)35(28)25-38(36)51(37)48-49-45(47-46(50-48)34-12-3-6-15-40(34)53-47)31-22-29-18-16-26-8-7-9-27-17-19-30(23-31)43(29)42(26)27/h1-25H
• InChIKey: UKMYKKKGDBLDSL-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621531) is 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1cc2ccc3cc(-c4nc(-n5c6ccccc6c6cc7ccc8sc9ccccc9c8c7cc65)nc5c4sc4ccccc45)cc4ccc(c1)c2c34.

What is the InChIKey of 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is UKMYKKKGDBLDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N3S2/c1-4-13-37-32(10-1)36-24-28-20-21-41-44(33-11-2-5-14-39(33)52-41)35(28)25-38(36)51(37)48-49-45(47-46(50-48)34-12-3-6-15-40(34)53-47)31-22-29-18-16-26-8-7-9-27-17-19-30(23-31)43(29)42(26)27/h1-25H.

What are the key properties of 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 707.88 g/mol, XLogP of 14.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).