(3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene

C58H40N4O2 — CID 167149402

About (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene

(3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene (PubChem CID 167149402) has the molecular formula C58H40N4O2 and a molecular weight of 824.98 g/mol. Its IUPAC name is (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene.

Molecular Properties

• Compound Name: (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene
• PubChem CID: 167149402
• Molecular Formula: C58H40N4O2
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.32
• IUPAC Name: (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene
• SMILES: CC1/C=c2/oc3ccccc3/c2=C/Cc2ccc3c(c2O1)c1ccccc1n3-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1
• InChI: InChI=1S/C58H40N4O2/c1-37-34-52-45(44-26-15-17-29-51(44)64-52)32-30-40-31-33-50-53(55(40)63-37)46-27-14-16-28-49(46)62(50)54-47(38-18-6-2-7-19-38)35-43(36-48(54)39-20-8-3-9-21-39)58-60-56(41-22-10-4-11-23-41)59-57(61-58)42-24-12-5-13-25-42/h2-29,31-37H,30H2,1H3/b45-32-,52-34+
• InChIKey: LYLOOSPHSXMLFN-BRHDDKBGSA-N
• XLogP: 12.63
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene?

The IUPAC name of (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene (CID 167149402) is (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene.

What is the SMILES notation for (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene?

The canonical SMILES for (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene is CC1/C=c2/oc3ccccc3/c2=C/Cc2ccc3c(c2O1)c1ccccc1n3-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.

What is the InChIKey of (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene?

The InChIKey is LYLOOSPHSXMLFN-BRHDDKBGSA-N. The full InChI is InChI=1S/C58H40N4O2/c1-37-34-52-45(44-26-15-17-29-51(44)64-52)32-30-40-31-33-50-53(55(40)63-37)46-27-14-16-28-49(46)62(50)54-47(38-18-6-2-7-19-38)35-43(36-48(54)39-20-8-3-9-21-39)58-60-56(41-22-10-4-11-23-41)59-57(61-58)42-24-12-5-13-25-42/h2-29,31-37H,30H2,1H3/b45-32-,52-34+.

What are the key properties of (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene?

(3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene has a molecular weight of 824.98 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,12E)-24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-methyl-11,15-dioxa-24-azahexacyclo[14.11.0.04,12.05,10.017,25.018,23]heptacosa-1(16),3,5,7,9,12,17(25),18,20,22,26-undecaene is sourced from PubChem (CID 167149402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).