5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 165387682

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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]

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 165387682) has the molecular formula C50H30N4OS and a molecular weight of 734.88 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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: 165387682
• Molecular Formula: C50H30N4OS
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.21
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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(-c3ccc4oc5c(c4c3)C3=C(Sc4ccccc4N3c3ccccc3)C53c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C50H30N4OS/c1-4-16-31(17-5-1)47-51-48(32-18-6-2-7-19-32)53-49(52-47)33-28-29-41-37(30-33)43-44-46(56-42-27-15-14-26-40(42)54(44)34-20-8-3-9-21-34)50(45(43)55-41)38-24-12-10-22-35(38)36-23-11-13-25-39(36)50/h1-30H
• InChIKey: CKXMIICEKQYLIT-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 55.05 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	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 165387682) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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(-c3ccc4oc5c(c4c3)C3=C(Sc4ccccc4N3c3ccccc3)C53c4ccccc4-c4ccccc43)n2)cc1.

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

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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]?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-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 165387682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).