4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine

C68H42N4S2 — CID 167537097

About 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine

4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine (PubChem CID 167537097) has the molecular formula C68H42N4S2 and a molecular weight of 979.25 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine
• PubChem CID: 167537097
• Molecular Formula: C68H42N4S2
• Molecular Weight: 979.25 g/mol
• Exact Mass: 978.29
• IUPAC Name: 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3-c3cc4ccccc4s3)nc(-c3ccc4c(c3)C3c5ccccc5[C@H]4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6cc7ccccc7s6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C68H42N4S2/c1-3-17-41(18-4-1)57-39-59(47-23-9-11-25-49(47)63-37-43-21-7-15-29-61(43)73-63)71-67(69-57)45-31-33-53-55(35-45)65-51-27-13-14-28-52(51)66(53)56-36-46(32-34-54(56)65)68-70-58(42-19-5-2-6-20-42)40-60(72-68)48-24-10-12-26-50(48)64-38-44-22-8-16-30-62(44)74-64/h1-40,65-66H/t65-,66?/m1/s1
• InChIKey: RYVPXOZBQBFTDU-HSIBIELBSA-N
• XLogP: 18.02
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.25
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine?

The IUPAC name of 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine (CID 167537097) is 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine.

What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine?

The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccccc3-c3cc4ccccc4s3)nc(-c3ccc4c(c3)C3c5ccccc5[C@H]4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6cc7ccccc7s6)n5)ccc43)n2)cc1.

What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine?

The InChIKey is RYVPXOZBQBFTDU-HSIBIELBSA-N. The full InChI is InChI=1S/C68H42N4S2/c1-3-17-41(18-4-1)57-39-59(47-23-9-11-25-49(47)63-37-43-21-7-15-29-61(43)73-63)71-67(69-57)45-31-33-53-55(35-45)65-51-27-13-14-28-52(51)66(53)56-36-46(32-34-54(56)65)68-70-58(42-19-5-2-6-20-42)40-60(72-68)48-24-10-12-26-50(48)64-38-44-22-8-16-30-62(44)74-64/h1-40,65-66H/t65-,66?/m1/s1.

What are the key properties of 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine?

4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine has a molecular weight of 979.25 g/mol, XLogP of 18.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-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]-6-phenylpyrimidine is sourced from PubChem (CID 167537097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).