4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]

C47H32N5O+3 — CID 160840460

About 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]

4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium] (PubChem CID 160840460) has the molecular formula C47H32N5O+3 and a molecular weight of 682.81 g/mol. Its IUPAC name is 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium].

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]
• PubChem CID: 160840460
• Molecular Formula: C47H32N5O+3
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.26
• IUPAC Name: 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]
• SMILES: c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6[N+]6(CCc7ccccc76)c6cccc[n+]63)N3c6ccccc6Oc6ccc-4c5c63)cc2)cc1
• InChI: InChI=1S/C47H32N5O/c1-2-11-31(12-3-1)32-20-22-33(23-21-32)35-29-49-37-24-25-42-46-45(37)47(50(49)30-35)44-38(51(46)36-14-5-7-18-41(36)53-42)15-10-17-40(44)52(43-19-8-9-27-48(43)47)28-26-34-13-4-6-16-39(34)52/h1-25,27,29-30H,26,28H2/q+3
• InChIKey: IZNCCUYRRNYEML-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]?

The IUPAC name of 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium] (CID 160840460) is 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium].

What is the SMILES notation for 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]?

The canonical SMILES for 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium] is c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6[N+]6(CCc7ccccc76)c6cccc[n+]63)N3c6ccccc6Oc6ccc-4c5c63)cc2)cc1.

What is the InChIKey of 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]?

The InChIKey is IZNCCUYRRNYEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N5O/c1-2-11-31(12-3-1)32-20-22-33(23-21-32)35-29-49-37-24-25-42-46-45(37)47(50(49)30-35)44-38(51(46)36-14-5-7-18-41(36)53-42)15-10-17-40(44)52(43-19-8-9-27-48(43)47)28-26-34-13-4-6-16-39(34)52/h1-25,27,29-30H,26,28H2/q+3.

What are the key properties of 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium]?

4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium] has a molecular weight of 682.81 g/mol, XLogP of 9.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)spiro[11-oxa-6,18-diaza-2,24,30-triazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene-24,1'-2,3-dihydroindol-1-ium] is sourced from PubChem (CID 160840460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).