4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine

C51H36N2 — CID 134272149

About 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 134272149) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 134272149
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2cc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)ccc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C51H36N2/c1-51(2)45-31-38(27-28-44(45)48-42-25-11-9-23-40(42)41-24-10-12-26-43(41)49(48)51)36-20-13-19-35(29-36)37-21-14-22-39(30-37)47-32-46(33-15-5-3-6-16-33)52-50(53-47)34-17-7-4-8-18-34/h3-32H,1-2H3
• InChIKey: BUQTZSMEYUNZKK-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 134272149) is 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2cc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)ccc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is BUQTZSMEYUNZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)45-31-38(27-28-44(45)48-42-25-11-9-23-40(42)41-24-10-12-26-43(41)49(48)51)36-20-13-19-35(29-36)37-21-14-22-39(30-37)47-32-46(33-15-5-3-6-16-33)52-50(53-47)34-17-7-4-8-18-34/h3-32H,1-2H3.

What are the key properties of 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine?

4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 676.86 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 134272149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).