23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one

C64H38IN9O — CID 165126186

About 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one

23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one (PubChem CID 165126186) has the molecular formula C64H38IN9O and a molecular weight of 1075.97 g/mol. Its IUPAC name is 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one.

Molecular Properties

• Compound Name: 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one
• PubChem CID: 165126186
• Molecular Formula: C64H38IN9O
• Molecular Weight: 1075.97 g/mol
• Exact Mass: 1075.22
• IUPAC Name: 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one
• SMILES: O=c1c2ccc(-c3cc(I)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C64H38IN9O/c65-47-35-45(34-46(36-47)62-71-59(41-22-9-3-10-23-41)68-60(72-62)42-24-11-4-12-25-42)43-32-33-49-51(38-43)55-56(50-28-13-15-30-53(50)74-54-31-16-14-29-52(54)66-63(55)74)73(64(49)75)48-27-17-26-44(37-48)61-69-57(39-18-5-1-6-19-39)67-58(70-61)40-20-7-2-8-21-40/h1-38H
• InChIKey: QWUANZVOBLKEDA-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 116.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.97
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one?

The IUPAC name of 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one (CID 165126186) is 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one.

What is the SMILES notation for 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one?

The canonical SMILES for 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one is O=c1c2ccc(-c3cc(I)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one?

The InChIKey is QWUANZVOBLKEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38IN9O/c65-47-35-45(34-46(36-47)62-71-59(41-22-9-3-10-23-41)68-60(72-62)42-24-11-4-12-25-42)43-32-33-49-51(38-43)55-56(50-28-13-15-30-53(50)74-54-31-16-14-29-52(54)66-63(55)74)73(64(49)75)48-27-17-26-44(37-48)61-69-57(39-18-5-1-6-19-39)67-58(70-61)40-20-7-2-8-21-40/h1-38H.

What are the key properties of 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one?

23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one has a molecular weight of 1075.97 g/mol, XLogP of 14.74, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one is sourced from PubChem (CID 165126186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).