2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H25N3O2S — CID 167132528

About 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167132528) has the molecular formula C45H25N3O2S and a molecular weight of 671.78 g/mol. Its IUPAC name is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167132528
• Molecular Formula: C45H25N3O2S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.17
• IUPAC Name: 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)c4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C45H25N3O2S/c1-3-13-26(14-4-1)43-46-44(27-15-5-2-6-16-27)48-45(47-43)32-24-23-29(40-38(32)30-18-8-11-21-36(30)50-40)34-25-33-28-17-7-10-20-35(28)49-41(33)39-31-19-9-12-22-37(31)51-42(34)39/h1-25H
• InChIKey: OXOVFXBGFAPSDA-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 167132528) is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)c4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is OXOVFXBGFAPSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O2S/c1-3-13-26(14-4-1)43-46-44(27-15-5-2-6-16-27)48-45(47-43)32-24-23-29(40-38(32)30-18-8-11-21-36(30)50-40)34-25-33-28-17-7-10-20-35(28)49-41(33)39-31-19-9-12-22-37(31)51-42(34)39/h1-25H.

What are the key properties of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 671.78 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167132528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).