11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C72H60N2O8 — CID 163925172

About 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 163925172) has the molecular formula C72H60N2O8 and a molecular weight of 1081.28 g/mol. Its IUPAC name is 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 163925172
• Molecular Formula: C72H60N2O8
• Molecular Weight: 1081.28 g/mol
• Exact Mass: 1080.43
• IUPAC Name: 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(OC3=CC=CCC3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
• InChI: InChI=1S/C72H60N2O8/c1-39(2)47-31-21-32-48(40(3)4)67(47)73-69(75)51-35-55(79-43-23-13-9-14-24-43)61-63-57(81-45-27-17-11-18-28-45)37-53-60-54(72(78)74(71(53)77)68-49(41(5)6)33-22-34-50(68)42(7)8)38-58(82-46-29-19-12-20-30-46)64(66(60)63)62-56(80-44-25-15-10-16-26-44)36-52(70(73)76)59(51)65(61)62/h9-19,21-29,31-42H,20,30H2,1-8H3
• InChIKey: RDVMIHBOSPZQNR-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.28
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'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 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 163925172) is 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(OC3=CC=CCC3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.

What is the InChIKey of 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is RDVMIHBOSPZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2O8/c1-39(2)47-31-21-32-48(40(3)4)67(47)73-69(75)51-35-55(79-43-23-13-9-14-24-43)61-63-57(81-45-27-17-11-18-28-45)37-53-60-54(72(78)74(71(53)77)68-49(41(5)6)33-22-34-50(68)42(7)8)38-58(82-46-29-19-12-20-30-46)64(66(60)63)62-56(80-44-25-15-10-16-26-44)36-52(70(73)76)59(51)65(61)62/h9-19,21-29,31-42H,20,30H2,1-8H3.

What are the key properties of 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1081.28 g/mol, XLogP of 18.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 163925172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).