5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C₅₀H₂₇N₃OS — CID 156515168

About 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 156515168) has the molecular formula C₅₀H₂₇N₃OS and a molecular weight of 717.85 g/mol. Its IUPAC name is 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 156515168
• Molecular Formula: C₅₀H₂₇N₃OS
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.19
• IUPAC Name: 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1cc2c3c(nccc3c1)-c1ccc(-c3ccc(-c4cc5c6ccc7ccccc7c6sc5c5nc6c7ccc8ccccc8c7ccc6n45)cc3)cc1O2
• InChI: InChI=1S/C50H27N3OS/c1-3-9-34-29(6-1)16-19-37-36(34)22-23-41-46(37)52-50-49-40(38-20-17-30-7-2-4-10-35(30)48(38)55-49)27-42(53(41)50)31-14-12-28(13-15-31)33-18-21-39-44(26-33)54-43-11-5-8-32-24-25-51-47(39)45(32)43/h1-27H
• InChIKey: WAXQIFMOAXBKPK-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 39.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	13.97
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 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 156515168) is 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc2c3c(nccc3c1)-c1ccc(-c3ccc(-c4cc5c6ccc7ccccc7c6sc5c5nc6c7ccc8ccccc8c7ccc6n45)cc3)cc1O2.

What is the InChIKey of 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is WAXQIFMOAXBKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3OS/c1-3-9-34-29(6-1)16-19-37-36(34)22-23-41-46(37)52-50-49-40(38-20-17-30-7-2-4-10-35(30)48(38)55-49)27-42(53(41)50)31-14-12-28(13-15-31)33-18-21-39-44(26-33)54-43-11-5-8-32-24-25-51-47(39)45(32)43/h1-27H.

What are the key properties of 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 717.85 g/mol, XLogP of 13.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-16-yl)phenyl]-8-oxa-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 156515168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156515168 — identifiers, structure, computed properties (public domain)

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