14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C66H38N2O — CID 129176277

About 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 129176277) has the molecular formula C66H38N2O and a molecular weight of 875.04 g/mol. Its IUPAC name is 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• PubChem CID: 129176277
• Molecular Formula: C66H38N2O
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.30
• IUPAC Name: 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc3cc4ccccc4cc3c3c2cc(-c2c4ccccc4c(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7oc6c45)c4ccccc24)c2ccccc23)cc1
• InChI: InChI=1S/C66H38N2O/c1-3-17-39(18-4-1)64-53-34-33-51-45-24-15-16-30-59(45)69-66(51)63(53)52-32-31-43(37-57(52)67-64)60-47-26-11-13-28-49(47)61(50-29-14-12-27-48(50)60)54-38-56-62(46-25-10-9-23-44(46)54)55-35-41-21-7-8-22-42(41)36-58(55)68-65(56)40-19-5-2-6-20-40/h1-38H
• InChIKey: LHCHYVQESRLYLF-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The IUPAC name of 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 129176277) is 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3cc4ccccc4cc3c3c2cc(-c2c4ccccc4c(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7oc6c45)c4ccccc24)c2ccccc23)cc1.

What is the InChIKey of 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The InChIKey is LHCHYVQESRLYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N2O/c1-3-17-39(18-4-1)64-53-34-33-51-45-24-15-16-30-59(45)69-66(51)63(53)52-32-31-43(37-57(52)67-64)60-47-26-11-13-28-49(47)61(50-29-14-12-27-48(50)60)54-38-56-62(46-25-10-9-23-44(46)54)55-35-41-21-7-8-22-42(41)36-58(55)68-65(56)40-19-5-2-6-20-40/h1-38H.

What are the key properties of 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 875.04 g/mol, XLogP of 18.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 129176277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).