21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

C57H35N3S — CID 146615546

About 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (PubChem CID 146615546) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• PubChem CID: 146615546
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• SMILES: c1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)c4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C57H35N3S/c1-2-17-40(18-3-1)60-52-26-11-10-25-51(52)59-56(60)37-31-29-36(30-32-37)38-15-14-16-39(33-38)55-45-34-44-41-19-4-6-21-46(41)57(49(44)35-43(45)42-20-5-9-24-50(42)58-55)47-22-7-12-27-53(47)61-54-28-13-8-23-48(54)57/h1-35H
• InChIKey: WXQJUCYUQDYTTB-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The IUPAC name of 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (CID 146615546) is 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

What is the SMILES notation for 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The canonical SMILES for 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is c1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)c4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The InChIKey is WXQJUCYUQDYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-2-17-40(18-3-1)60-52-26-11-10-25-51(52)59-56(60)37-31-29-36(30-32-37)38-15-14-16-39(33-38)55-45-34-44-41-19-4-6-21-46(41)57(49(44)35-43(45)42-20-5-9-24-50(42)58-55)47-22-7-12-27-53(47)61-54-28-13-8-23-48(54)57/h1-35H.

What are the key properties of 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] has a molecular weight of 794.00 g/mol, XLogP of 14.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is sourced from PubChem (CID 146615546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).