2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine

C38H23N3 — CID 167412682

About 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine

2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine (PubChem CID 167412682) has the molecular formula C38H23N3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine
• PubChem CID: 167412682
• Molecular Formula: C38H23N3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine
• SMILES: c1ccc2c(c1)c1ccccc1c1cc(-c3ccc(-c4cn5cccnc5n4)cc3)cc3ccc4cccc2c4c31
• InChI: InChI=1S/C38H23N3/c1-3-10-31-29(8-1)30-9-2-4-11-32(30)34-22-28(21-27-18-17-26-7-5-12-33(31)36(26)37(27)34)24-13-15-25(16-14-24)35-23-41-20-6-19-39-38(41)40-35/h1-23H/b30-29-,33-31-,34-32-
• InChIKey: HLQZWXJNOKUGPA-WXFILHJRSA-N
• XLogP: 9.83
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	9.83
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-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine?

The IUPAC name of 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine (CID 167412682) is 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine?

The canonical SMILES for 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine is c1ccc2c(c1)c1ccccc1c1cc(-c3ccc(-c4cn5cccnc5n4)cc3)cc3ccc4cccc2c4c31.

What is the InChIKey of 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine?

The InChIKey is HLQZWXJNOKUGPA-WXFILHJRSA-N. The full InChI is InChI=1S/C38H23N3/c1-3-10-31-29(8-1)30-9-2-4-11-32(30)34-22-28(21-27-18-17-26-7-5-12-33(31)36(26)37(27)34)24-13-15-25(16-14-24)35-23-41-20-6-19-39-38(41)40-35/h1-23H/b30-29-,33-31-,34-32-.

What are the key properties of 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine?

2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine has a molecular weight of 521.62 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 167412682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).