6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine

C55H38N4O — CID 171416958

About 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine

6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine (PubChem CID 171416958) has the molecular formula C55H38N4O and a molecular weight of 770.94 g/mol. Its IUPAC name is 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine
• PubChem CID: 171416958
• Molecular Formula: C55H38N4O
• Molecular Weight: 770.94 g/mol
• Exact Mass: 770.30
• IUPAC Name: 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine
• SMILES: c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)nc(N(c3ccccc3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1
• InChI: InChI=1S/C55H38N4O/c1-6-20-39(21-7-1)57(40-22-8-2-9-23-40)45-37-52(58(41-24-10-3-11-25-41)42-26-12-4-13-27-42)56-53(38-45)59(43-28-14-5-15-29-43)44-34-35-47-46-30-16-17-31-48(46)55-54(50(47)36-44)49-32-18-19-33-51(49)60-55/h1-38H
• InChIKey: GVJYUVCOTRGUTI-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.94
LogP ≤ 5	15.70
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 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine?

The IUPAC name of 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine (CID 171416958) is 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine.

What is the SMILES notation for 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine?

The canonical SMILES for 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine is c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)nc(N(c3ccccc3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1.

What is the InChIKey of 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine?

The InChIKey is GVJYUVCOTRGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4O/c1-6-20-39(21-7-1)57(40-22-8-2-9-23-40)45-37-52(58(41-24-10-3-11-25-41)42-26-12-4-13-27-42)56-53(38-45)59(43-28-14-5-15-29-43)44-34-35-47-46-30-16-17-31-48(46)55-54(50(47)36-44)49-32-18-19-33-51(49)60-55/h1-38H.

What are the key properties of 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine?

6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine has a molecular weight of 770.94 g/mol, XLogP of 15.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine is sourced from PubChem (CID 171416958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).