4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine

C49H32N2 — CID 134487417

About 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine

4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine (PubChem CID 134487417) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine
• PubChem CID: 134487417
• Molecular Formula: C49H32N2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.26
• IUPAC Name: 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccccc5)c5ccccc5-c5c4c4ccccc4c4ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C49H32N2/c1-4-16-33(17-5-1)44-32-45(34-18-6-2-7-19-34)51-48(50-44)35-28-30-37(31-29-35)49(36-20-8-3-9-21-36)43-27-15-14-26-42(43)46-40-24-12-10-22-38(40)39-23-11-13-25-41(39)47(46)49/h1-32H
• InChIKey: ZIYSCCHJPFDTOH-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	12.15
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 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine?

The IUPAC name of 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine (CID 134487417) is 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine.

What is the SMILES notation for 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine?

The canonical SMILES for 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccccc5)c5ccccc5-c5c4c4ccccc4c4ccccc54)cc3)n2)cc1.

What is the InChIKey of 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine?

The InChIKey is ZIYSCCHJPFDTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c1-4-16-33(17-5-1)44-32-45(34-18-6-2-7-19-34)51-48(50-44)35-28-30-37(31-29-35)49(36-20-8-3-9-21-36)43-27-15-14-26-42(43)46-40-24-12-10-22-38(40)39-23-11-13-25-41(39)47(46)49/h1-32H.

What are the key properties of 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine?

4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine has a molecular weight of 648.81 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine is sourced from PubChem (CID 134487417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).