2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine

C38H21N5 — CID 167412741

About 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine

2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine (PubChem CID 167412741) has the molecular formula C38H21N5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine
• PubChem CID: 167412741
• Molecular Formula: C38H21N5
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine
• SMILES: c1cc2ccc3cccc4c5cc(-c6cnc(-c7cn8cccnc8n7)nc6)cc6ccc7cccc(c(c1)c2c34)c7c65
• InChI: InChI=1S/C38H21N5/c1-5-22-11-12-23-7-3-10-30-31-18-26(27-19-40-37(41-20-27)32-21-43-16-4-15-39-38(43)42-32)17-25-14-13-24-6-2-9-29(34(24)36(25)31)28(8-1)33(22)35(23)30/h1-21H/b29-28-,31-30-
• InChIKey: HRAWSXMIELZLLY-BFWJDIMNSA-N
• XLogP: 9.21
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine?

The IUPAC name of 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine (CID 167412741) is 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine?

The canonical SMILES for 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine is c1cc2ccc3cccc4c5cc(-c6cnc(-c7cn8cccnc8n7)nc6)cc6ccc7cccc(c(c1)c2c34)c7c65.

What is the InChIKey of 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine?

The InChIKey is HRAWSXMIELZLLY-BFWJDIMNSA-N. The full InChI is InChI=1S/C38H21N5/c1-5-22-11-12-23-7-3-10-30-31-18-26(27-19-40-37(41-20-27)32-21-43-16-4-15-39-38(43)42-32)17-25-14-13-24-6-2-9-29(34(24)36(25)31)28(8-1)33(22)35(23)30/h1-21H/b29-28-,31-30-.

What are the key properties of 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine?

2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine has a molecular weight of 547.62 g/mol, XLogP of 9.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 167412741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).