17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene

C55H32N4O — CID 164807261

About 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene

17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene (PubChem CID 164807261) has the molecular formula C55H32N4O and a molecular weight of 764.89 g/mol. Its IUPAC name is 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene.

Molecular Properties

• Compound Name: 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene
• PubChem CID: 164807261
• Molecular Formula: C55H32N4O
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.26
• IUPAC Name: 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene
• SMILES: c1ccc2c(c1)N(c1ccc3c(c1)nc1c4ccccc4c4ccccc4n31)c1cc3c4ccccc4c4ccccc4c3cc1N2c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C55H32N4O/c1-3-16-36-34(14-1)35-15-2-4-17-37(35)44-32-52-51(31-43(36)44)57(48-24-10-11-25-49(48)58(52)50-26-13-22-41-40-20-8-12-27-53(40)60-54(41)50)33-28-29-47-45(30-33)56-55-42-21-6-5-18-38(42)39-19-7-9-23-46(39)59(47)55/h1-32H
• InChIKey: XWQSYPALUJFLTK-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene?

The IUPAC name of 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene (CID 164807261) is 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene.

What is the SMILES notation for 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene?

The canonical SMILES for 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene is c1ccc2c(c1)N(c1ccc3c(c1)nc1c4ccccc4c4ccccc4n31)c1cc3c4ccccc4c4ccccc4c3cc1N2c1cccc2c1oc1ccccc12.

What is the InChIKey of 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene?

The InChIKey is XWQSYPALUJFLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4O/c1-3-16-36-34(14-1)35-15-2-4-17-37(35)44-32-52-51(31-43(36)44)57(48-24-10-11-25-49(48)58(52)50-26-13-22-41-40-20-8-12-27-53(40)60-54(41)50)33-28-29-47-45(30-33)56-55-42-21-6-5-18-38(42)39-19-7-9-23-46(39)59(47)55/h1-32H.

What are the key properties of 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene?

17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene has a molecular weight of 764.89 g/mol, XLogP of 15.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-24-dibenzofuran-4-yl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene is sourced from PubChem (CID 164807261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).