4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene

C84H44N6O4 — CID 142336404

About 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene

4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene (PubChem CID 142336404) has the molecular formula C84H44N6O4 and a molecular weight of 1201.31 g/mol. Its IUPAC name is 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene.

Molecular Properties

• Compound Name: 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene
• PubChem CID: 142336404
• Molecular Formula: C84H44N6O4
• Molecular Weight: 1201.31 g/mol
• Exact Mass: 1200.34
• IUPAC Name: 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene
• SMILES: c1ccc2c(c1)ccc1c3nccc(-c4ccc(-c5ccc(-c6ccnc7c6oc6c8ccccc8c(-c8ccc9cnc%10oc%11c(-c%12c%13ccccc%13c(-c%13ccnc%14c%13oc%13ncc%15ccccc%15c%13%14)c%13ccccc%12%13)ccnc%11c%10c9c8)cc76)cc5)cc4)c3oc21
• InChI: InChI=1S/C84H44N6O4/c1-4-14-54-47(11-1)31-32-65-73-79(91-77(54)65)55(33-37-85-73)48-25-21-45(22-26-48)46-23-27-49(28-24-46)56-34-38-86-74-68-42-66(57-15-5-10-20-62(57)78(68)92-80(56)74)50-29-30-52-44-90-84-72(67(52)41-50)76-82(94-84)64(36-40-88-76)70-60-18-8-6-16-58(60)69(59-17-7-9-19-61(59)70)63-35-39-87-75-71-53-13-3-2-12-51(53)43-89-83(71)93-81(63)75/h1-44H
• InChIKey: ZQKINFYXKMDDHH-UHFFFAOYSA-N
• XLogP: 22.58
• TPSA: 129.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.31
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?

The IUPAC name of 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene (CID 142336404) is 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene.

What is the SMILES notation for 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?

The canonical SMILES for 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene is c1ccc2c(c1)ccc1c3nccc(-c4ccc(-c5ccc(-c6ccnc7c6oc6c8ccccc8c(-c8ccc9cnc%10oc%11c(-c%12c%13ccccc%13c(-c%13ccnc%14c%13oc%13ncc%15ccccc%15c%13%14)c%13ccccc%12%13)ccnc%11c%10c9c8)cc76)cc5)cc4)c3oc21.

What is the InChIKey of 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?

The InChIKey is ZQKINFYXKMDDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H44N6O4/c1-4-14-54-47(11-1)31-32-65-73-79(91-77(54)65)55(33-37-85-73)48-25-21-45(22-26-48)46-23-27-49(28-24-46)56-34-38-86-74-68-42-66(57-15-5-10-20-62(57)78(68)92-80(56)74)50-29-30-52-44-90-84-72(67(52)41-50)76-82(94-84)64(36-40-88-76)70-60-18-8-6-16-58(60)69(59-17-7-9-19-61(59)70)63-35-39-87-75-71-53-13-3-2-12-51(53)43-89-83(71)93-81(63)75/h1-44H.

What are the key properties of 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?

4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene has a molecular weight of 1201.31 g/mol, XLogP of 22.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[15-[4-[4-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)phenyl]phenyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-yl]-13-[10-(11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)anthracen-9-yl]-11-oxa-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene is sourced from PubChem (CID 142336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).