2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline

C43H33N5 — CID 170370081

IUPAC2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)c1ccccc1c1cc(-c3ccc(-c4ccc5ccc6ccc(N7CCCN8CCCN=C87)nc6c5n4)cc3)ccc21
InChIInChI=1S/C43H33N5/c1-2-9-35-33(7-1)34-8-3-4-10-36(34)38-27-32(17-20-37(35)38)28-11-13-29(14-12-28)39-21-18-30-15-16-31-19-22-40(46-42(31)41(30)45-39)48-26-6-25-47-24-5-23-44-43(47)48/h1-4,7-22,27H,5-6,23-26H2
InChIKeyHXPDHNIULOCEFS-UHFFFAOYSA-N
MW619.77 g/mol
LogP9.85
Rot. Bonds3

About 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline

2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline (PubChem CID 170370081) has the molecular formula C43H33N5 and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
PubChem CID170370081
Molecular FormulaC43H33N5
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC Name2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)c1ccccc1c1cc(-c3ccc(-c4ccc5ccc6ccc(N7CCCN8CCCN=C87)nc6c5n4)cc3)ccc21
InChIInChI=1S/C43H33N5/c1-2-9-35-33(7-1)34-8-3-4-10-36(34)38-27-32(17-20-37(35)38)28-11-13-29(14-12-28)39-21-18-30-15-16-31-19-22-40(46-42(31)41(30)45-39)48-26-6-25-47-24-5-23-44-43(47)48/h1-4,7-22,27H,5-6,23-26H2
InChIKeyHXPDHNIULOCEFS-UHFFFAOYSA-N
XLogP9.85
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline (CID 170370081) is 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline is c1ccc2c(c1)c1ccccc1c1cc(-c3ccc(-c4ccc5ccc6ccc(N7CCCN8CCCN=C87)nc6c5n4)cc3)ccc21.
What is the InChIKey of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is HXPDHNIULOCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5/c1-2-9-35-33(7-1)34-8-3-4-10-36(34)38-27-32(17-20-37(35)38)28-11-13-29(14-12-28)39-21-18-30-15-16-31-19-22-40(46-42(31)41(30)45-39)48-26-6-25-47-24-5-23-44-43(47)48/h1-4,7-22,27H,5-6,23-26H2.
What are the key properties of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline?
2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 619.77 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 170370081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).