4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine

C68H42N4 — CID 88557833

About 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine

4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine (PubChem CID 88557833) has the molecular formula C68H42N4 and a molecular weight of 915.11 g/mol. Its IUPAC name is 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine
• PubChem CID: 88557833
• Molecular Formula: C68H42N4
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.34
• IUPAC Name: 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine
• SMILES: c1ccc2cc(-c3cc(-c4c5ccccc5cc5ccccc45)nc(-c4ccc(-c5ccc(-c6nc(-c7ccc8ccccc8c7)cc(-c7c8ccccc8cc8ccccc78)n6)cc5)cc4)n3)ccc2c1
• InChI: InChI=1S/C68H42N4/c1-3-15-49-37-55(35-29-43(49)13-1)61-41-63(65-57-21-9-5-17-51(57)39-52-18-6-10-22-58(52)65)71-67(69-61)47-31-25-45(26-32-47)46-27-33-48(34-28-46)68-70-62(56-36-30-44-14-2-4-16-50(44)38-56)42-64(72-68)66-59-23-11-7-19-53(59)40-54-20-8-12-24-60(54)66/h1-42H
• InChIKey: VSZXDXHIJWDETJ-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	17.85
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-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine?

The IUPAC name of 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine (CID 88557833) is 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine.

What is the SMILES notation for 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine?

The canonical SMILES for 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine is c1ccc2cc(-c3cc(-c4c5ccccc5cc5ccccc45)nc(-c4ccc(-c5ccc(-c6nc(-c7ccc8ccccc8c7)cc(-c7c8ccccc8cc8ccccc78)n6)cc5)cc4)n3)ccc2c1.

What is the InChIKey of 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine?

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

What are the key properties of 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine?

4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine has a molecular weight of 915.11 g/mol, XLogP of 17.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine is sourced from PubChem (CID 88557833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).