2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine

C49H29N3 — CID 137494785

About 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine

2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine (PubChem CID 137494785) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine
• PubChem CID: 137494785
• Molecular Formula: C49H29N3
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.24
• IUPAC Name: 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4ccc(-c5cn6cccnc6n5)cc4)ccc3cc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C49H29N3/c1-3-14-39-35(10-1)36-11-2-4-15-40(36)47-46(39)41-27-33-23-22-32(30-18-20-31(21-19-30)45-29-52-25-9-24-50-48(52)51-45)26-34(33)28-44(41)49(47)42-16-7-5-12-37(42)38-13-6-8-17-43(38)49/h1-29H
• InChIKey: WCPUDERAVHGSEZ-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	11.87
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-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine?

The IUPAC name of 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine (CID 137494785) is 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine?

The canonical SMILES for 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4ccc(-c5cn6cccnc6n5)cc4)ccc3cc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine?

The InChIKey is WCPUDERAVHGSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3/c1-3-14-39-35(10-1)36-11-2-4-15-40(36)47-46(39)41-27-33-23-22-32(30-18-20-31(21-19-30)45-29-52-25-9-24-50-48(52)51-45)26-34(33)28-44(41)49(47)42-16-7-5-12-37(42)38-13-6-8-17-43(38)49/h1-29H.

What are the key properties of 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine?

2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine has a molecular weight of 659.79 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 137494785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).