spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]

C58H30N4S+2 — CID 158914064

About spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]

spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene] (PubChem CID 158914064) has the molecular formula C58H30N4S+2 and a molecular weight of 814.97 g/mol. Its IUPAC name is spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene].

Molecular Properties

• Compound Name: spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]
• PubChem CID: 158914064
• Molecular Formula: C58H30N4S+2
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.22
• IUPAC Name: spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccc3c4ccccc4n4c5ccccc5[n+]5c4c3c2C52c3c1ccc1c4cc5c(cc4n4c6ccccc6[n+]2c4c31)sc1ccccc15
• InChI: InChI=1S/C58H30N4S/c1-5-17-39-31(13-1)32-14-2-6-18-40(32)57(39)41-27-25-35-33-15-3-7-19-43(33)59-44-20-8-10-22-46(44)61-55(59)51(35)53(41)58(61)54-42(57)28-26-36-37-29-38-34-16-4-12-24-49(34)63-50(38)30-48(37)60-45-21-9-11-23-47(45)62(58)56(60)52(36)54/h1-30H/q+2
• InChIKey: FCBLNMXAYPSLML-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 16.58 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]?

The IUPAC name of spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene] (CID 158914064) is spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene].

What is the SMILES notation for spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]?

The canonical SMILES for spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccc3c4ccccc4n4c5ccccc5[n+]5c4c3c2C52c3c1ccc1c4cc5c(cc4n4c6ccccc6[n+]2c4c31)sc1ccccc15.

What is the InChIKey of spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]?

The InChIKey is FCBLNMXAYPSLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N4S/c1-5-17-39-31(13-1)32-14-2-6-18-40(32)57(39)41-27-25-35-33-15-3-7-19-43(33)59-44-20-8-10-22-46(44)61-55(59)51(35)53(41)58(61)54-42(57)28-26-36-37-29-38-34-16-4-12-24-49(34)63-50(38)30-48(37)60-45-21-9-11-23-47(45)62(58)56(60)52(36)54/h1-30H/q+2.

What are the key properties of spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene]?

spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene] has a molecular weight of 814.97 g/mol, XLogP of 12.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[15-thia-11,40-diaza-4,47-diazoniapentadecacyclo[26.23.0.02,25.03,11.04,51.05,10.012,24.014,22.016,21.030,50.033,49.034,39.040,48.041,46.047,51]henpentaconta-1(28),2(25),3,5,7,9,12(24),13,16,18,20,22,26,30(50),31,33(49),34,36,38,41,43,45,47-tricosaene-29,9'-fluorene] is sourced from PubChem (CID 158914064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).