2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine

C42H34N4 — CID 90293302

About 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine

2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine (PubChem CID 90293302) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine
• PubChem CID: 90293302
• Molecular Formula: C42H34N4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine
• SMILES: Cc1cc(C)nc(-c2cc(-c3nc(C)cc(C)n3)c3cc(C)c4c(-c5ccccc5)cc(-c5ccccc5)c5c(C)cc2c3c54)n1
• InChI: InChI=1S/C42H34N4/c1-23-17-33-35(41-43-25(3)19-26(4)44-41)22-36(42-45-27(5)20-28(6)46-42)34-18-24(2)38-32(30-15-11-8-12-16-30)21-31(29-13-9-7-10-14-29)37(23)40(38)39(33)34/h7-22H,1-6H3
• InChIKey: HWHCKFVWMFUECF-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine?

The IUPAC name of 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine (CID 90293302) is 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine.

What is the SMILES notation for 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine?

The canonical SMILES for 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-c2cc(-c3nc(C)cc(C)n3)c3cc(C)c4c(-c5ccccc5)cc(-c5ccccc5)c5c(C)cc2c3c54)n1.

What is the InChIKey of 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine?

The InChIKey is HWHCKFVWMFUECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/c1-23-17-33-35(41-43-25(3)19-26(4)44-41)22-36(42-45-27(5)20-28(6)46-42)34-18-24(2)38-32(30-15-11-8-12-16-30)21-31(29-13-9-7-10-14-29)37(23)40(38)39(33)34/h7-22H,1-6H3.

What are the key properties of 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine?

2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 594.76 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 90293302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).