5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene

C40H26N3OS+ — CID 157217799

About 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene

5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene (PubChem CID 157217799) has the molecular formula C40H26N3OS+ and a molecular weight of 596.74 g/mol. Its IUPAC name is 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene.

Molecular Properties

• Compound Name: 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
• PubChem CID: 157217799
• Molecular Formula: C40H26N3OS+
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.18
• IUPAC Name: 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
• SMILES: CC1=C(c2ccc(-c3ccccc3)cc2)SC2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
• InChI: InChI=1S/C40H26N3OS/c1-24-38(27-19-17-26(18-20-27)25-10-3-2-4-11-25)45-39-40-35-31(42(24)39)14-9-15-32(35)44-33-22-21-29-28-12-5-6-13-30(28)43(37(29)36(33)40)34-16-7-8-23-41(34)40/h2-23,39H,1H3/q+1
• InChIKey: RWOIPFNYRKHTQX-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 21.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

The IUPAC name of 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene (CID 157217799) is 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene.

What is the SMILES notation for 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

The canonical SMILES for 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene is CC1=C(c2ccc(-c3ccccc3)cc2)SC2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.

What is the InChIKey of 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

The InChIKey is RWOIPFNYRKHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N3OS/c1-24-38(27-19-17-26(18-20-27)25-10-3-2-4-11-25)45-39-40-35-31(42(24)39)14-9-15-32(35)44-33-22-21-29-28-12-5-6-13-30(28)43(37(29)36(33)40)34-16-7-8-23-41(34)40/h2-23,39H,1H3/q+1.

What are the key properties of 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene has a molecular weight of 596.74 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene is sourced from PubChem (CID 157217799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).