2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]

C45H32N4 — CID 58793247

About 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]

2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene] (PubChem CID 58793247) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene].

Molecular Properties

• Compound Name: 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]
• PubChem CID: 58793247
• Molecular Formula: C45H32N4
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.26
• IUPAC Name: 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]
• SMILES: Cc1cc(-c2ccc3c(c2)C2(Cc4cncnc4C2)c2ccccc2-3)cc(-c2ccc3c(c2)C2(Cc4cncnc4C2)c2ccccc2-3)c1
• InChI: InChI=1S/C45H32N4/c1-27-14-30(28-10-12-36-34-6-2-4-8-38(34)44(40(36)17-28)19-32-23-46-25-48-42(32)21-44)16-31(15-27)29-11-13-37-35-7-3-5-9-39(35)45(41(37)18-29)20-33-24-47-26-49-43(33)22-45/h2-18,23-26H,19-22H2,1H3
• InChIKey: HTCGRKNSSJYADU-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]?

The IUPAC name of 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene] (CID 58793247) is 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene].

What is the SMILES notation for 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]?

The canonical SMILES for 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene] is Cc1cc(-c2ccc3c(c2)C2(Cc4cncnc4C2)c2ccccc2-3)cc(-c2ccc3c(c2)C2(Cc4cncnc4C2)c2ccccc2-3)c1.

What is the InChIKey of 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]?

The InChIKey is HTCGRKNSSJYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-27-14-30(28-10-12-36-34-6-2-4-8-38(34)44(40(36)17-28)19-32-23-46-25-48-42(32)21-44)16-31(15-27)29-11-13-37-35-7-3-5-9-39(35)45(41(37)18-29)20-33-24-47-26-49-43(33)22-45/h2-18,23-26H,19-22H2,1H3.

What are the key properties of 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]?

2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene] has a molecular weight of 628.78 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(3-methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene] is sourced from PubChem (CID 58793247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).