14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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

C58H34N2O — CID 129176422

About 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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 129176422) has the molecular formula C58H34N2O and a molecular weight of 774.92 g/mol. Its IUPAC name is 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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: 129176422
• Molecular Formula: C58H34N2O
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.27
• IUPAC Name: 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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(-c2nc3ccc4ccccc4c3c3cc4ccc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)c6ccc8c9ccccc9oc8c67)cc5)cc4cc23)cc1
• InChI: InChI=1S/C58H34N2O/c1-3-12-38(13-4-1)56-48-29-28-46-45-17-9-10-18-53(45)61-58(46)55(48)47-27-25-42(34-52(47)60-56)36-21-19-35(20-22-36)40-23-24-41-32-49-50(33-43(41)31-40)57(39-14-5-2-6-15-39)59-51-30-26-37-11-7-8-16-44(37)54(49)51/h1-34H
• InChIKey: DOJYREHTAKGHPH-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	15.96
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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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 129176422) is 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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(-c2nc3ccc4ccccc4c3c3cc4ccc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)c6ccc8c9ccccc9oc8c67)cc5)cc4cc23)cc1.

What is the InChIKey of 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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 DOJYREHTAKGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2O/c1-3-12-38(13-4-1)56-48-29-28-46-45-17-9-10-18-53(45)61-58(46)55(48)47-27-25-42(34-52(47)60-56)36-21-19-35(20-22-36)40-23-24-41-32-49-50(33-43(41)31-40)57(39-14-5-2-6-15-39)59-51-30-26-37-11-7-8-16-44(37)54(49)51/h1-34H.

What are the key properties of 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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 774.92 g/mol, XLogP of 15.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-18-[4-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-18-yl)phenyl]-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 129176422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).