4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine

C37H26N2 — CID 118472793

About 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine

4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine (PubChem CID 118472793) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine
• PubChem CID: 118472793
• Molecular Formula: C37H26N2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.21
• IUPAC Name: 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cc(-c6ccccc6)ncn5)ccc4c3cc21
• InChI: InChI=1S/C37H26N2/c1-37(2)33-15-9-8-14-28(33)32-19-30-26-13-7-6-12-25(26)29-18-24(16-17-27(29)31(30)20-34(32)37)36-21-35(38-22-39-36)23-10-4-3-5-11-23/h3-22H,1-2H3
• InChIKey: SZUXVCCRFLXIOV-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	9.58
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-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine?

The IUPAC name of 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine (CID 118472793) is 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine.

What is the SMILES notation for 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine?

The canonical SMILES for 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cc(-c6ccccc6)ncn5)ccc4c3cc21.

What is the InChIKey of 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine?

The InChIKey is SZUXVCCRFLXIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-37(2)33-15-9-8-14-28(33)32-19-30-26-13-7-6-12-25(26)29-18-24(16-17-27(29)31(30)20-34(32)37)36-21-35(38-22-39-36)23-10-4-3-5-11-23/h3-22H,1-2H3.

What are the key properties of 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine?

4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine has a molecular weight of 498.63 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine is sourced from PubChem (CID 118472793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).