4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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

C53H37N5O — CID 154611241

About 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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

4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 154611241) has the molecular formula C53H37N5O and a molecular weight of 759.91 g/mol. Its IUPAC name is 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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: 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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: 154611241
• Molecular Formula: C53H37N5O
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.30
• IUPAC Name: 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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-c1cc2c3ccc(Oc4ccc5c6cnccc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2cc1-c1c(C)cccc1C
• InChI: InChI=1S/C53H37N5O/c1-30-11-9-12-31(2)50(30)39-27-38-36-21-19-34(59-35-20-22-37-42(26-35)52-55-44-15-5-7-17-47(44)57(52)46-23-24-54-29-43(37)46)25-41(36)53-56-45-16-6-8-18-48(45)58(53)49(38)28-40(39)51-32(3)13-10-14-33(51)4/h5-29H,1-4H3
• InChIKey: OPOFGTXIZWGMFK-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 56.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 154611241) is 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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-c1cc2c3ccc(Oc4ccc5c6cnccc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2cc1-c1c(C)cccc1C.

What is the InChIKey of 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 OPOFGTXIZWGMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N5O/c1-30-11-9-12-31(2)50(30)39-27-38-36-21-19-34(59-35-20-22-37-42(26-35)52-55-44-15-5-7-17-47(44)57(52)46-23-24-54-29-43(37)46)25-41(36)53-56-45-16-6-8-18-48(45)58(53)49(38)28-40(39)51-32(3)13-10-14-33(51)4/h5-29H,1-4H3.

What are the key properties of 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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?

4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 759.91 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-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 154611241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).