(4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine

C52H34N2S — CID 155002298

About (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine

(4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine (PubChem CID 155002298) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine.

Molecular Properties

• Compound Name: (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine
• PubChem CID: 155002298
• Molecular Formula: C52H34N2S
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.24
• IUPAC Name: (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine
• SMILES: c1ccc(C2=N[C@H](c3ccccc3)CC(c3ccc(-c4ccc5c(c4)sc4cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc45)cc3)=N2)cc1
• InChI: InChI=1S/C52H34N2S/c1-3-11-34(12-4-1)48-32-49(54-52(53-48)36-13-5-2-6-14-36)35-21-19-33(20-22-35)38-24-27-45-46-28-25-39(31-51(46)55-50(45)30-38)37-23-26-44-42-17-8-7-15-40(42)41-16-9-10-18-43(41)47(44)29-37/h1-31,48H,32H2/t48-/m0/s1
• InChIKey: POWZHLPWVMFYLW-DYVQZXGMSA-N
• XLogP: 14.23
• TPSA: 24.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	14.23
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 (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine?

The IUPAC name of (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine (CID 155002298) is (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine.

What is the SMILES notation for (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine?

The canonical SMILES for (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine is c1ccc(C2=N[C@H](c3ccccc3)CC(c3ccc(-c4ccc5c(c4)sc4cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc45)cc3)=N2)cc1.

What is the InChIKey of (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine?

The InChIKey is POWZHLPWVMFYLW-DYVQZXGMSA-N. The full InChI is InChI=1S/C52H34N2S/c1-3-11-34(12-4-1)48-32-49(54-52(53-48)36-13-5-2-6-14-36)35-21-19-33(20-22-35)38-24-27-45-46-28-25-39(31-51(46)55-50(45)30-38)37-23-26-44-42-17-8-7-15-40(42)41-16-9-10-18-43(41)47(44)29-37/h1-31,48H,32H2/t48-/m0/s1.

What are the key properties of (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine?

(4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine has a molecular weight of 718.93 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine is sourced from PubChem (CID 155002298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).