4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine

C50H30N2S — CID 118503588

About 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine

4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine (PubChem CID 118503588) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine
• PubChem CID: 118503588
• Molecular Formula: C50H30N2S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.21
• IUPAC Name: 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c6ccccc6c6ccccc6c54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C50H30N2S/c1-3-15-31(16-4-1)43-30-44(32-17-5-2-6-18-32)52-50(51-43)48-39-24-12-10-22-37(39)46(38-23-11-13-25-40(38)48)33-27-28-42-45(29-33)53-49-41-26-14-8-20-35(41)34-19-7-9-21-36(34)47(42)49/h1-30H
• InChIKey: FDHDLVHEQBRLOB-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine?

The IUPAC name of 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine (CID 118503588) is 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine.

What is the SMILES notation for 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine?

The canonical SMILES for 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c6ccccc6c6ccccc6c54)c4ccccc34)n2)cc1.

What is the InChIKey of 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine?

The InChIKey is FDHDLVHEQBRLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-3-15-31(16-4-1)43-30-44(32-17-5-2-6-18-32)52-50(51-43)48-39-24-12-10-22-37(39)46(38-23-11-13-25-40(38)48)33-27-28-42-45(29-33)53-49-41-26-14-8-20-35(41)34-19-7-9-21-36(34)47(42)49/h1-30H.

What are the key properties of 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine?

4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine has a molecular weight of 690.87 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine is sourced from PubChem (CID 118503588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).