4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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

C76H50N4 — CID 165150725

About 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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 165150725) has the molecular formula C76H50N4 and a molecular weight of 1019.26 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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: 165150725
• Molecular Formula: C76H50N4
• Molecular Weight: 1019.26 g/mol
• Exact Mass: 1018.40
• IUPAC Name: 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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)cc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)n6)ccc54)n3)c2)cc1
• InChI: InChI=1S/C76H50N4/c1-7-21-49(22-8-1)57-39-58(50-23-9-2-10-24-50)42-61(41-57)71-47-69(53-29-15-5-16-30-53)77-75(79-71)55-35-37-65-67(45-55)73-63-33-19-20-34-64(63)74(65)68-46-56(36-38-66(68)73)76-78-70(54-31-17-6-18-32-54)48-72(80-76)62-43-59(51-25-11-3-12-26-51)40-60(44-62)52-27-13-4-14-28-52/h1-48,73-74H
• InChIKey: XVOXRZGCLUEFJZ-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.26
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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 165150725) is 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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)cc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)n6)ccc54)n3)c2)cc1.

What is the InChIKey of 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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 XVOXRZGCLUEFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N4/c1-7-21-49(22-8-1)57-39-58(50-23-9-2-10-24-50)42-61(41-57)71-47-69(53-29-15-5-16-30-53)77-75(79-71)55-35-37-65-67(45-55)73-63-33-19-20-34-64(63)74(65)68-46-56(36-38-66(68)73)76-78-70(54-31-17-6-18-32-54)48-72(80-76)62-43-59(51-25-11-3-12-26-51)40-60(44-62)52-27-13-4-14-28-52/h1-48,73-74H.

What are the key properties of 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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 1019.26 g/mol, XLogP of 18.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-diphenylphenyl)-2-[11-[4-(3,5-diphenylphenyl)-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 165150725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).