14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene

C45H26N4O — CID 158972416

About 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene (PubChem CID 158972416) has the molecular formula C45H26N4O and a molecular weight of 638.73 g/mol. Its IUPAC name is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene.

Molecular Properties

• Compound Name: 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene
• PubChem CID: 158972416
• Molecular Formula: C45H26N4O
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.21
• IUPAC Name: 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3c3c6c(ccc3n5-c3ccccc3)oc3cccc4c36)n2)cc1
• InChI: InChI=1S/C45H26N4O/c1-4-12-27(13-5-1)43-46-44(28-14-6-2-7-15-28)48-45(47-43)29-22-23-31-32-19-11-21-37-40(32)42-38(50-37)25-24-36-41(42)39-33(34(31)26-29)18-10-20-35(39)49(36)30-16-8-3-9-17-30/h1-26H/b32-31-,34-33-
• InChIKey: JNZBMRHNUKATRA-NELHQWCOSA-N
• XLogP: 11.61
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene?

The IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene (CID 158972416) is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene.

What is the SMILES notation for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene?

The canonical SMILES for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3c3c6c(ccc3n5-c3ccccc3)oc3cccc4c36)n2)cc1.

What is the InChIKey of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene?

The InChIKey is JNZBMRHNUKATRA-NELHQWCOSA-N. The full InChI is InChI=1S/C45H26N4O/c1-4-12-27(13-5-1)43-46-44(28-14-6-2-7-15-28)48-45(47-43)29-22-23-31-32-19-11-21-37-40(32)42-38(50-37)25-24-36-41(42)39-33(34(31)26-29)18-10-20-35(39)49(36)30-16-8-3-9-17-30/h1-26H/b32-31-,34-33-.

What are the key properties of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene?

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene has a molecular weight of 638.73 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene is sourced from PubChem (CID 158972416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).