9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene

C44H25N3S2 — CID 145170209

About 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene

9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene (PubChem CID 145170209) has the molecular formula C44H25N3S2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
• PubChem CID: 145170209
• Molecular Formula: C44H25N3S2
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.15
• IUPAC Name: 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3c5ccccc5sc3n3c5ccccc5c(-c5ccccc5)c43)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C44H25N3S2/c1-3-13-26(14-4-1)37-30-17-7-10-20-34(30)47-41(37)29-24-23-28(25-33(29)38-31-18-8-11-21-35(31)49-44(38)47)43-45-39(27-15-5-2-6-16-27)42-40(46-43)32-19-9-12-22-36(32)48-42/h1-25H
• InChIKey: IJUFBPSQYHSLDX-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 30.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?

The IUPAC name of 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene (CID 145170209) is 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene is c1ccc(-c2nc(-c3ccc4c(c3)c3c5ccccc5sc3n3c5ccccc5c(-c5ccccc5)c43)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?

The InChIKey is IJUFBPSQYHSLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S2/c1-3-13-26(14-4-1)37-30-17-7-10-20-34(30)47-41(37)29-24-23-28(25-33(29)38-31-18-8-11-21-35(31)49-44(38)47)43-45-39(27-15-5-2-6-16-27)42-40(46-43)32-19-9-12-22-36(32)48-42/h1-25H.

What are the key properties of 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?

9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene has a molecular weight of 659.84 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 145170209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).