2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine

C63H39N5S — CID 165150874

About 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine

2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165150874) has the molecular formula C63H39N5S and a molecular weight of 898.11 g/mol. Its IUPAC name is 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 165150874
• Molecular Formula: C63H39N5S
• Molecular Weight: 898.11 g/mol
• Exact Mass: 897.29
• IUPAC Name: 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C63H39N5S/c1-4-15-38(16-5-1)60-64-54(43-22-14-21-41(33-43)42-29-32-57-51(34-42)46-23-12-13-26-56(46)69-57)37-55(65-60)44-27-30-49-52(35-44)58-47-24-10-11-25-48(47)59(49)53-36-45(28-31-50(53)58)63-67-61(39-17-6-2-7-18-39)66-62(68-63)40-19-8-3-9-20-40/h1-37,58-59H
• InChIKey: OSLWKVXPVZDZRN-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.11
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine (CID 165150874) is 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1.

What is the InChIKey of 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is OSLWKVXPVZDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5S/c1-4-15-38(16-5-1)60-64-54(43-22-14-21-41(33-43)42-29-32-57-51(34-42)46-23-12-13-26-56(46)69-57)37-55(65-60)44-27-30-49-52(35-44)58-47-24-10-11-25-48(47)59(49)53-36-45(28-31-50(53)58)63-67-61(39-17-6-2-7-18-39)66-62(68-63)40-19-8-3-9-20-40/h1-37,58-59H.

What are the key properties of 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 898.11 g/mol, XLogP of 15.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165150874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).