7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]

C50H30N4OS — CID 165387671

About 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene] (PubChem CID 165387671) has the molecular formula C50H30N4OS and a molecular weight of 734.88 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene].

Molecular Properties

• Compound Name: 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]
• PubChem CID: 165387671
• Molecular Formula: C50H30N4OS
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.21
• IUPAC Name: 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c5c(sc34)C3(C4=C5N(c5ccccc5)c5ccccc5O4)c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C50H30N4OS/c1-4-17-31(18-5-1)47-51-48(32-19-6-2-7-20-32)53-49(52-47)37-26-16-25-36-42-43-45(55-41-30-15-14-29-40(41)54(43)33-21-8-3-9-22-33)50(46(42)56-44(36)37)38-27-12-10-23-34(38)35-24-11-13-28-39(35)50/h1-30H
• InChIKey: JLMXVEWRSPDAKE-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]?

The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene] (CID 165387671) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene].

What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]?

The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c5c(sc34)C3(C4=C5N(c5ccccc5)c5ccccc5O4)c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]?

The InChIKey is JLMXVEWRSPDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4OS/c1-4-17-31(18-5-1)47-51-48(32-19-6-2-7-20-32)53-49(52-47)37-26-16-25-36-42-43-45(55-41-30-15-14-29-40(41)54(43)33-21-8-3-9-22-33)50(46(42)56-44(36)37)38-27-12-10-23-34(38)35-24-11-13-28-39(35)50/h1-30H.

What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]?

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene] has a molecular weight of 734.88 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene] is sourced from PubChem (CID 165387671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).