10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

C57H35N4S+ — CID 145314126

About 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (PubChem CID 145314126) has the molecular formula C57H35N4S+ and a molecular weight of 808.00 g/mol. Its IUPAC name is 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

Molecular Properties

• Compound Name: 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
• PubChem CID: 145314126
• Molecular Formula: C57H35N4S+
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.26
• IUPAC Name: 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
• SMILES: c1ccc(C2=NC(c3ccccc3)=[N+]2c2cccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4S5)c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1
• InChI: InChI=1S/C57H35N4S/c1-3-17-36(18-4-1)55-58-56(37-19-5-2-6-20-37)60(55)39-22-15-21-38(33-39)59-48-29-11-8-24-41(48)43-34-53-47(35-51(43)59)57(45-27-10-14-32-52(45)62-53)44-26-9-13-31-50(44)61-49-30-12-7-23-40(49)42-25-16-28-46(57)54(42)61/h1-35H/q+1
• InChIKey: UYALOCIPIIRTGI-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 25.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	13.59
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 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The IUPAC name of 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (CID 145314126) is 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

What is the SMILES notation for 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The canonical SMILES for 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is c1ccc(C2=NC(c3ccccc3)=[N+]2c2cccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4S5)c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1.

What is the InChIKey of 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The InChIKey is UYALOCIPIIRTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N4S/c1-3-17-36(18-4-1)55-58-56(37-19-5-2-6-20-37)60(55)39-22-15-21-38(33-39)59-48-29-11-8-24-41(48)43-34-53-47(35-51(43)59)57(45-27-10-14-32-52(45)62-53)44-26-9-13-31-50(44)61-49-30-12-7-23-40(49)42-25-16-28-46(57)54(42)61/h1-35H/q+1.

What are the key properties of 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] has a molecular weight of 808.00 g/mol, XLogP of 13.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-[3-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is sourced from PubChem (CID 145314126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).