10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C57H38N3+ — CID 140784832

About 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 140784832) has the molecular formula C57H38N3+ and a molecular weight of 764.95 g/mol. Its IUPAC name is 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 140784832
• Molecular Formula: C57H38N3+
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.31
• IUPAC Name: 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-[n+]2cc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C57H38N3/c1-4-17-43(18-5-1)57(44-19-6-2-7-20-44)52-25-13-11-23-47(52)50-36-51-49(37-53(50)57)48-24-12-14-26-54(48)58-56(51)41-30-28-39(29-31-41)40-32-34-46(35-33-40)60-55-27-15-10-16-42(55)38-59(60)45-21-8-3-9-22-45/h1-38H/q+1
• InChIKey: JNHHLXXKCLUXJS-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 21.70 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 140784832) is 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

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

The canonical SMILES for 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-[n+]2cc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

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

The InChIKey is JNHHLXXKCLUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N3/c1-4-17-43(18-5-1)57(44-19-6-2-7-20-44)52-25-13-11-23-47(52)50-36-51-49(37-53(50)57)48-24-12-14-26-54(48)58-56(51)41-30-28-39(29-31-41)40-32-34-46(35-33-40)60-55-27-15-10-16-42(55)38-59(60)45-21-8-3-9-22-45/h1-38H/q+1.

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

10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 764.95 g/mol, XLogP of 13.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-diphenyl-21-[4-[4-(2-phenylindazol-2-ium-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 140784832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).