4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine

C68H42N4 — CID 165151288

About 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine

4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine (PubChem CID 165151288) has the molecular formula C68H42N4 and a molecular weight of 915.11 g/mol. Its IUPAC name is 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine
• PubChem CID: 165151288
• Molecular Formula: C68H42N4
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.34
• IUPAC Name: 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6c7ccccc7cc7ccccc67)nc(-c6ccccc6)n5)ccc43)cc(-c3c4ccccc4cc4ccccc34)n2)cc1
• InChI: InChI=1S/C68H42N4/c1-3-17-41(18-4-1)67-69-59(39-61(71-67)65-49-25-11-7-21-43(49)35-44-22-8-12-26-50(44)65)47-31-33-55-57(37-47)63-53-29-15-16-30-54(53)64(55)58-38-48(32-34-56(58)63)60-40-62(72-68(70-60)42-19-5-2-6-20-42)66-51-27-13-9-23-45(51)36-46-24-10-14-28-52(46)66/h1-40,63-64H
• InChIKey: LSGOWSAPGFCSGY-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine?

The IUPAC name of 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine (CID 165151288) is 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine.

What is the SMILES notation for 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine?

The canonical SMILES for 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6c7ccccc7cc7ccccc67)nc(-c6ccccc6)n5)ccc43)cc(-c3c4ccccc4cc4ccccc34)n2)cc1.

What is the InChIKey of 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine?

The InChIKey is LSGOWSAPGFCSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N4/c1-3-17-41(18-4-1)67-69-59(39-61(71-67)65-49-25-11-7-21-43(49)35-44-22-8-12-26-50(44)65)47-31-33-55-57(37-47)63-53-29-15-16-30-54(53)64(55)58-38-48(32-34-56(58)63)60-40-62(72-68(70-60)42-19-5-2-6-20-42)66-51-27-13-9-23-45(51)36-46-24-10-14-28-52(46)66/h1-40,63-64H.

What are the key properties of 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine?

4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine has a molecular weight of 915.11 g/mol, XLogP of 16.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-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]-2-phenylpyrimidine is sourced from PubChem (CID 165151288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).