14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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 129176259

About 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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 129176259) has the molecular formula C58H34N2O and a molecular weight of 774.92 g/mol. Its IUPAC name is 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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: 129176259
• Molecular Formula: C58H34N2O
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.27
• IUPAC Name: 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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(-c2nc3c4ccccc4ccc3c3c2cc(-c2ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7oc6c45)cc2)c2ccccc23)cc1
• InChI: InChI=1S/C58H34N2O/c1-3-14-38(15-4-1)55-48-32-31-45-43-20-11-12-22-52(43)61-58(45)54(48)46-29-28-40(33-51(46)59-55)35-23-25-37(26-24-35)49-34-50-53(44-21-10-9-19-42(44)49)47-30-27-36-13-7-8-18-41(36)57(47)60-56(50)39-16-5-2-6-17-39/h1-34H
• InChIKey: PVKHUOHSPOCPSE-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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 129176259) is 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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(-c2nc3c4ccccc4ccc3c3c2cc(-c2ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7oc6c45)cc2)c2ccccc23)cc1.

What is the InChIKey of 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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 PVKHUOHSPOCPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2O/c1-3-14-38(15-4-1)55-48-32-31-45-43-20-11-12-22-52(43)61-58(45)54(48)46-29-28-40(33-51(46)59-55)35-23-25-37(26-24-35)49-34-50-53(44-21-10-9-19-42(44)49)47-30-27-36-13-7-8-18-41(36)57(47)60-56(50)39-16-5-2-6-17-39/h1-34H.

What are the key properties of 14-phenyl-18-[4-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-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 129176259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).