2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine

C47H28N2 — CID 167413167

About 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine

2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine (PubChem CID 167413167) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine
• PubChem CID: 167413167
• Molecular Formula: C47H28N2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.23
• IUPAC Name: 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine
• SMILES: c1ccc2c(-c3cn4ccccc4n3)c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3cccc5ccc6cccc4c6c53)c2c1
• InChI: InChI=1S/C47H28N2/c1-2-14-33-32(13-1)35-19-9-11-29-22-23-30-12-10-20-36(46(30)45(29)35)34-25-24-31(27-41(33)34)44-37-15-3-5-17-39(37)47(40-18-6-4-16-38(40)44)42-28-49-26-8-7-21-43(49)48-42/h1-28H/b35-32-,36-34-,41-33-
• InChIKey: VDRUCBHEFZDTHP-KWKCDTOUSA-N
• XLogP: 12.74
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine?

The IUPAC name of 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine (CID 167413167) is 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine.

What is the SMILES notation for 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine?

The canonical SMILES for 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine is c1ccc2c(-c3cn4ccccc4n3)c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3cccc5ccc6cccc4c6c53)c2c1.

What is the InChIKey of 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine?

The InChIKey is VDRUCBHEFZDTHP-KWKCDTOUSA-N. The full InChI is InChI=1S/C47H28N2/c1-2-14-33-32(13-1)35-19-9-11-29-22-23-30-12-10-20-36(46(30)45(29)35)34-25-24-31(27-41(33)34)44-37-15-3-5-17-39(37)47(40-18-6-4-16-38(40)44)42-28-49-26-8-7-21-43(49)48-42/h1-28H/b35-32-,36-34-,41-33-.

What are the key properties of 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine?

2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine has a molecular weight of 620.76 g/mol, XLogP of 12.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)anthracen-9-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 167413167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).