11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C52H36N6O — CID 154611437

About 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 154611437) has the molecular formula C52H36N6O and a molecular weight of 760.90 g/mol. Its IUPAC name is 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 154611437
• Molecular Formula: C52H36N6O
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.30
• IUPAC Name: 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccc(-c7c(C)cccc7C)nc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2n1
• InChI: InChI=1S/C52H36N6O/c1-29-11-9-12-30(2)47(29)43-25-23-37-35-21-19-33(27-39(35)51-53-41-15-5-7-17-45(41)57(51)49(37)55-43)59-34-20-22-36-38-24-26-44(48-31(3)13-10-14-32(48)4)56-50(38)58-46-18-8-6-16-42(46)54-52(58)40(36)28-34/h5-28H,1-4H3
• InChIKey: ZMKXPHPVUUUMCF-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 69.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 154611437) is 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccc(-c7c(C)cccc7C)nc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2n1.

What is the InChIKey of 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is ZMKXPHPVUUUMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6O/c1-29-11-9-12-30(2)47(29)43-25-23-37-35-21-19-33(27-39(35)51-53-41-15-5-7-17-45(41)57(51)49(37)55-43)59-34-20-22-36-38-24-26-44(48-31(3)13-10-14-32(48)4)56-50(38)58-46-18-8-6-16-42(46)54-52(58)40(36)28-34/h5-28H,1-4H3.

What are the key properties of 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 760.90 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 154611437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).