3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene

C60H46N6 — CID 177087075

About 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene

3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene (PubChem CID 177087075) has the molecular formula C60H46N6 and a molecular weight of 851.07 g/mol. Its IUPAC name is 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene.

Molecular Properties

• Compound Name: 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene
• PubChem CID: 177087075
• Molecular Formula: C60H46N6
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.38
• IUPAC Name: 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-n3c4ccccc4c4ccc5c(c6cc7c(cc6n5-c5ccccc5)C(C)(C)CCC7(C)C)c43)n2)cc1
• InChI: InChI=1S/C60H46N6/c1-59(2)31-32-60(3,4)50-37-53-48(36-49(50)59)54-52(65(53)45-21-13-8-14-22-45)30-29-47-46-23-15-16-24-51(46)66(55(47)54)58-63-56(40-25-27-44(61-5)28-26-40)62-57(64-58)43-34-41(38-17-9-6-10-18-38)33-42(35-43)39-19-11-7-12-20-39/h6-30,33-37H,31-32H2,1-4H3
• InChIKey: QGPDEKSNJFFZQY-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

The IUPAC name of 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene (CID 177087075) is 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene.

What is the SMILES notation for 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

The canonical SMILES for 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene is [C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-n3c4ccccc4c4ccc5c(c6cc7c(cc6n5-c5ccccc5)C(C)(C)CCC7(C)C)c43)n2)cc1.

What is the InChIKey of 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

The InChIKey is QGPDEKSNJFFZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N6/c1-59(2)31-32-60(3,4)50-37-53-48(36-49(50)59)54-52(65(53)45-21-13-8-14-22-45)30-29-47-46-23-15-16-24-51(46)66(55(47)54)58-63-56(40-25-27-44(61-5)28-26-40)62-57(64-58)43-34-41(38-17-9-6-10-18-38)33-42(35-43)39-19-11-7-12-20-39/h6-30,33-37H,31-32H2,1-4H3.

What are the key properties of 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene has a molecular weight of 851.07 g/mol, XLogP of 15.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene is sourced from PubChem (CID 177087075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).