14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene

C72H42N4O2 — CID 118634462

About 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene

14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene (PubChem CID 118634462) has the molecular formula C72H42N4O2 and a molecular weight of 995.15 g/mol. Its IUPAC name is 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
• PubChem CID: 118634462
• Molecular Formula: C72H42N4O2
• Molecular Weight: 995.15 g/mol
• Exact Mass: 994.33
• IUPAC Name: 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)c4c(c6oc7ccccc7c6c6c7ccccc7n(-c7ccccc7)c64)n5-c4ccccc4)cc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C72H42N4O2/c1-5-21-45(22-6-1)73-55-33-17-13-29-49(55)61-63-51-31-15-19-35-59(51)77-71(63)69-65(67(61)73)53-41-43(37-39-57(53)75(69)47-25-9-3-10-26-47)44-38-40-58-54(42-44)66-68-62(50-30-14-18-34-56(50)74(68)46-23-7-2-8-24-46)64-52-32-16-20-36-60(52)78-72(64)70(66)76(58)48-27-11-4-12-28-48/h1-42H
• InChIKey: JJYFWUJFWIETIM-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 46.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.15
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The IUPAC name of 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene (CID 118634462) is 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene.

What is the SMILES notation for 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The canonical SMILES for 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4c(c6oc7ccccc7c6c6c7ccccc7n(-c7ccccc7)c64)n5-c4ccccc4)cc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The InChIKey is JJYFWUJFWIETIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N4O2/c1-5-21-45(22-6-1)73-55-33-17-13-29-49(55)61-63-51-31-15-19-35-59(51)77-71(63)69-65(67(61)73)53-41-43(37-39-57(53)75(69)47-25-9-3-10-26-47)44-38-40-58-54(42-44)66-68-62(50-30-14-18-34-56(50)74(68)46-23-7-2-8-24-46)64-52-32-16-20-36-60(52)78-72(64)70(66)76(58)48-27-11-4-12-28-48/h1-42H.

What are the key properties of 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene has a molecular weight of 995.15 g/mol, XLogP of 19.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-14-yl)-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene is sourced from PubChem (CID 118634462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).