(15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene

C50H35N5 — CID 129199674

About (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene

(15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene (PubChem CID 129199674) has the molecular formula C50H35N5 and a molecular weight of 705.87 g/mol. Its IUPAC name is (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene.

Molecular Properties

• Compound Name: (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene
• PubChem CID: 129199674
• Molecular Formula: C50H35N5
• Molecular Weight: 705.87 g/mol
• Exact Mass: 705.29
• IUPAC Name: (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene
• SMILES: C=c1/c(=C\C=C/C)c2c3ccc4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3ccc2n1-c1ccccc1
• InChI: InChI=1S/C50H35N5/c1-3-4-22-39-33(2)54(37-20-12-7-13-21-37)45-32-31-43-41(46(39)45)29-30-42-40-23-14-15-24-44(40)55(47(42)43)38-27-25-36(26-28-38)50-52-48(34-16-8-5-9-17-34)51-49(53-50)35-18-10-6-11-19-35/h3-32H,2H2,1H3/b4-3-,39-22+
• InChIKey: JRFSQOCOPGEHSG-NAVLHHAISA-N
• XLogP: 10.83
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene?

The IUPAC name of (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene (CID 129199674) is (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene.

What is the SMILES notation for (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene?

The canonical SMILES for (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene is C=c1/c(=C\C=C/C)c2c3ccc4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3ccc2n1-c1ccccc1.

What is the InChIKey of (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene?

The InChIKey is JRFSQOCOPGEHSG-NAVLHHAISA-N. The full InChI is InChI=1S/C50H35N5/c1-3-4-22-39-33(2)54(37-20-12-7-13-21-37)45-32-31-43-41(46(39)45)29-30-42-40-23-14-15-24-44(40)55(47(42)43)38-27-25-36(26-28-38)50-52-48(34-16-8-5-9-17-34)51-49(53-50)35-18-10-6-11-19-35/h3-32H,2H2,1H3/b4-3-,39-22+.

What are the key properties of (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene?

(15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene has a molecular weight of 705.87 g/mol, XLogP of 10.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z)-15-[(Z)-but-2-enylidene]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-methylidene-17-phenyl-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),19-octaene is sourced from PubChem (CID 129199674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).