2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine

C48H29N3S — CID 164821273

About 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine

2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine (PubChem CID 164821273) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine
• PubChem CID: 164821273
• Molecular Formula: C48H29N3S
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.21
• IUPAC Name: 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1
• InChI: InChI=1S/C48H29N3S/c1-3-15-32(16-4-1)45-49-46(33-23-26-38-37-21-11-12-22-41(37)52-42(38)29-33)51-47(50-45)48(34-17-5-2-6-18-34)39-27-24-30-13-7-9-19-35(30)43(39)44-36-20-10-8-14-31(36)25-28-40(44)48/h1-29H
• InChIKey: PFOFYDOCAPBROC-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine (CID 164821273) is 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine?

The InChIKey is PFOFYDOCAPBROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-3-15-32(16-4-1)45-49-46(33-23-26-38-37-21-11-12-22-41(37)52-42(38)29-33)51-47(50-45)48(34-17-5-2-6-18-34)39-27-24-30-13-7-9-19-35(30)43(39)44-36-20-10-8-14-31(36)25-28-40(44)48/h1-29H.

What are the key properties of 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine has a molecular weight of 679.85 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine is sourced from PubChem (CID 164821273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).