2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine

C48H30N2S — CID 171584499

About 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine

2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine (PubChem CID 171584499) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
• PubChem CID: 171584499
• Molecular Formula: C48H30N2S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.21
• IUPAC Name: 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)sc3ccc5c6ccccc6ccc5c34)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C48H30N2S/c1-4-12-31(13-5-1)36-26-37(28-38(27-36)44-30-43(33-15-6-2-7-16-33)49-48(50-44)34-17-8-3-9-18-34)35-21-23-42-46(29-35)51-45-25-24-40-39-19-11-10-14-32(39)20-22-41(40)47(42)45/h1-30H
• InChIKey: NUJPHJLKASYMET-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?

The IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine (CID 171584499) is 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?

The canonical SMILES for 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccc5c6ccccc6ccc5c34)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?

The InChIKey is NUJPHJLKASYMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-4-12-31(13-5-1)36-26-37(28-38(27-36)44-30-43(33-15-6-2-7-16-33)49-48(50-44)34-17-8-3-9-18-34)35-21-23-42-46(29-35)51-45-25-24-40-39-19-11-10-14-32(39)20-22-41(40)47(42)45/h1-30H.

What are the key properties of 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?

2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine has a molecular weight of 666.85 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine is sourced from PubChem (CID 171584499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).