phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate

C48H27N9O3 — CID 58059121

About phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate

phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate (PubChem CID 58059121) has the molecular formula C48H27N9O3 and a molecular weight of 777.80 g/mol. Its IUPAC name is phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate.

Molecular Properties

• Compound Name: phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate
• PubChem CID: 58059121
• Molecular Formula: C48H27N9O3
• Molecular Weight: 777.80 g/mol
• Exact Mass: 777.22
• IUPAC Name: phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate
• SMILES: O=C(Oc1ccccc1)c1cc(-c2ncnc3c2c2cnccc2n3-c2ccccc2)nc2c1oc1c(-n3c4ccncc4c4ccncc43)c(-c3ccccc3)cnc12
• InChI: InChI=1S/C48H27N9O3/c58-48(59-30-14-8-3-9-15-30)32-22-36(41-40-35-24-50-21-18-38(35)56(47(40)54-27-53-41)29-12-6-2-7-13-29)55-43-42-46(60-45(32)43)44(33(25-52-42)28-10-4-1-5-11-28)57-37-17-20-49-23-34(37)31-16-19-51-26-39(31)57/h1-27H
• InChIKey: KEVNROLXDREUIW-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 139.53 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.80
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate?

The IUPAC name of phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate (CID 58059121) is phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate.

What is the SMILES notation for phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate?

The canonical SMILES for phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate is O=C(Oc1ccccc1)c1cc(-c2ncnc3c2c2cnccc2n3-c2ccccc2)nc2c1oc1c(-n3c4ccncc4c4ccncc43)c(-c3ccccc3)cnc12.

What is the InChIKey of phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate?

The InChIKey is KEVNROLXDREUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N9O3/c58-48(59-30-14-8-3-9-15-30)32-22-36(41-40-35-24-50-21-18-38(35)56(47(40)54-27-53-41)29-12-6-2-7-13-29)55-43-42-46(60-45(32)43)44(33(25-52-42)28-10-4-1-5-11-28)57-37-17-20-49-23-34(37)31-16-19-51-26-39(31)57/h1-27H.

What are the key properties of phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate?

phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate has a molecular weight of 777.80 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylate is sourced from PubChem (CID 58059121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).