6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C76H49N5O — CID 167381342

About 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 167381342) has the molecular formula C76H49N5O and a molecular weight of 1048.26 g/mol. Its IUPAC name is 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• PubChem CID: 167381342
• Molecular Formula: C76H49N5O
• Molecular Weight: 1048.26 g/mol
• Exact Mass: 1047.39
• IUPAC Name: 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(Cc4cc(-c5ccccc5)c(-n5c6ccccc6c6c7oc8c(ccc9c8c8ccccc8n9-c8ccccc8)c7ccc65)c(-c5ccccc5)c4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C76H49N5O/c1-7-23-50(24-8-1)55-46-56(51-25-9-2-10-26-51)48-57(47-55)76-78-69(77-75(79-76)54-31-15-5-16-32-54)45-49-43-63(52-27-11-3-12-28-52)72(64(44-49)53-29-13-4-14-30-53)81-66-38-22-20-36-62(66)71-68(81)42-40-60-59-39-41-67-70(73(59)82-74(60)71)61-35-19-21-37-65(61)80(67)58-33-17-6-18-34-58/h1-44,46-48H,45H2
• InChIKey: JEQOMECREDQWSM-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.26
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The IUPAC name of 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 167381342) is 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(Cc4cc(-c5ccccc5)c(-n5c6ccccc6c6c7oc8c(ccc9c8c8ccccc8n9-c8ccccc8)c7ccc65)c(-c5ccccc5)c4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The InChIKey is JEQOMECREDQWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N5O/c1-7-23-50(24-8-1)55-46-56(51-25-9-2-10-26-51)48-57(47-55)76-78-69(77-75(79-76)54-31-15-5-16-32-54)45-49-43-63(52-27-11-3-12-28-52)72(64(44-49)53-29-13-4-14-30-53)81-66-38-22-20-36-62(66)71-68(81)42-40-60-59-39-41-67-70(73(59)82-74(60)71)61-35-19-21-37-65(61)80(67)58-33-17-6-18-34-58/h1-44,46-48H,45H2.

What are the key properties of 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 1048.26 g/mol, XLogP of 19.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]methyl]-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 167381342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).