12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C66H40N2 — CID 122466527

About 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 122466527) has the molecular formula C66H40N2 and a molecular weight of 861.06 g/mol. Its IUPAC name is 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• PubChem CID: 122466527
• Molecular Formula: C66H40N2
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.32
• IUPAC Name: 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• SMILES: c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccccc5-c5ccccc5)cc(-c5ccc(-c6nc(-c7ccccc7)c7c(n6)-c6cccc8cccc-7c68)cc5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C66H40N2/c1-4-16-41(17-5-1)48-24-10-12-26-50(48)52-36-34-45-35-37-55-59(51-27-13-11-25-49(51)42-18-6-2-7-19-42)40-58(54-39-38-53(52)61(45)62(54)55)43-30-32-47(33-31-43)66-67-64(46-20-8-3-9-21-46)63-56-28-14-22-44-23-15-29-57(60(44)56)65(63)68-66/h1-40H
• InChIKey: RJVQLQBUBNZCAU-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.06
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The IUPAC name of 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 122466527) is 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

What is the SMILES notation for 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The canonical SMILES for 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccccc5-c5ccccc5)cc(-c5ccc(-c6nc(-c7ccccc7)c7c(n6)-c6cccc8cccc-7c68)cc5)c5ccc2c3c54)cc1.

What is the InChIKey of 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The InChIKey is RJVQLQBUBNZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2/c1-4-16-41(17-5-1)48-24-10-12-26-50(48)52-36-34-45-35-37-55-59(51-27-13-11-25-49(51)42-18-6-2-7-19-42)40-58(54-39-38-53(52)61(45)62(54)55)43-30-32-47(33-31-43)66-67-64(46-20-8-3-9-21-46)63-56-28-14-22-44-23-15-29-57(60(44)56)65(63)68-66/h1-40H.

What are the key properties of 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 861.06 g/mol, XLogP of 17.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 122466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).