6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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

C61H39N7O — CID 164992326

About 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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 164992326) has the molecular formula C61H39N7O and a molecular weight of 886.03 g/mol. Its IUPAC name is 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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: 164992326
• Molecular Formula: C61H39N7O
• Molecular Weight: 886.03 g/mol
• Exact Mass: 885.32
• IUPAC Name: 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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: C1=C(c2nc(-c3cccnc3)nc(-c3cccnc3)n2)CC(c2ccccc2)C(n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)=C1c1ccccc1
• InChI: InChI=1S/C61H39N7O/c1-4-16-38(17-5-1)48-34-42(61-65-59(40-20-14-32-62-36-40)64-60(66-61)41-21-15-33-63-37-41)35-49(39-18-6-2-7-19-39)56(48)68-51-27-13-11-25-47(51)55-53(68)31-29-45-44-28-30-52-54(57(44)69-58(45)55)46-24-10-12-26-50(46)67(52)43-22-8-3-9-23-43/h1-34,36-37,49H,35H2
• InChIKey: IEGJHYPLLTWHQE-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.03
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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 164992326) is 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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 C1=C(c2nc(-c3cccnc3)nc(-c3cccnc3)n2)CC(c2ccccc2)C(n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)=C1c1ccccc1.

What is the InChIKey of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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 IEGJHYPLLTWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7O/c1-4-16-38(17-5-1)48-34-42(61-65-59(40-20-14-32-62-36-40)64-60(66-61)41-21-15-33-63-37-41)35-49(39-18-6-2-7-19-39)56(48)68-51-27-13-11-25-47(51)55-53(68)31-29-45-44-28-30-52-54(57(44)69-58(45)55)46-24-10-12-26-50(46)67(52)43-22-8-3-9-23-43/h1-34,36-37,49H,35H2.

What are the key properties of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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 886.03 g/mol, XLogP of 14.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylcyclohexa-1,3-dien-1-yl]-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 164992326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).