2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline

C64H59N11 — CID 169322109

IUPAC2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(N6CCCN7CCCN=C76)cc6c5-c5ccccc5C65c6cc(N7CCCN8CCCN=C87)ccc6-c6ccc(N7CCCN8CCCN=C87)cc65)nc4c3n2)cc1
InChIInChI=1S/C64H59N11/c1-2-12-42(13-3-1)56-24-18-43-16-17-44-19-25-57(69-60(44)59(43)68-56)51-38-47(75-37-11-34-72-31-8-28-67-63(72)75)41-55-58(51)50-14-4-5-15-52(50)64(55)53-39-45(73-35-9-32-70-29-6-26-65-61(70)73)20-22-48(53)49-23-21-46(40-54(49)64)74-36-10-33-71-30-7-27-66-62(71)74/h1-5,12-25,38-41H,6-11,26-37H2
InChIKeyGYMJRISXPASBIH-UHFFFAOYSA-N
MW982.25 g/mol
LogP11.28
Rot. Bonds5

About 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline

2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline (PubChem CID 169322109) has the molecular formula C64H59N11 and a molecular weight of 982.25 g/mol. Its IUPAC name is 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline
PubChem CID169322109
Molecular FormulaC64H59N11
Molecular Weight982.25 g/mol
Exact Mass981.50
IUPAC Name2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(N6CCCN7CCCN=C76)cc6c5-c5ccccc5C65c6cc(N7CCCN8CCCN=C87)ccc6-c6ccc(N7CCCN8CCCN=C87)cc65)nc4c3n2)cc1
InChIInChI=1S/C64H59N11/c1-2-12-42(13-3-1)56-24-18-43-16-17-44-19-25-57(69-60(44)59(43)68-56)51-38-47(75-37-11-34-72-31-8-28-67-63(72)75)41-55-58(51)50-14-4-5-15-52(50)64(55)53-39-45(73-35-9-32-70-29-6-26-65-61(70)73)20-22-48(53)49-23-21-46(40-54(49)64)74-36-10-33-71-30-7-27-66-62(71)74/h1-5,12-25,38-41H,6-11,26-37H2
InChIKeyGYMJRISXPASBIH-UHFFFAOYSA-N
XLogP11.28
TPSA82.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.25
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline with MolForge

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Related Compounds

1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine
CID 171758275
7-(9,9'-spirobi[fluorene]-2-yl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
CID 171758272
2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline
CID 170370053
2-phenyl-9-(2,9,9-triphenylfluoren-3-yl)-1,10-phenanthroline
CID 142453659
8-(9,9'-spirobi[fluorene]-2-yl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine
CID 169322130
2-(9,9-diphenyl-4-pyridin-2-ylfluoren-3-yl)-9-phenyl-1,10-phenanthroline
CID 142453495
1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
CID 165167500
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
2-phenyl-6-[3-(3-phenylphenyl)phenyl]-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
CID 142356706
2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline
CID 58789519
10-phenyl-4'-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]spiro[acridine-9,9'-fluorene]
CID 146663709
2-(7-naphthalen-1-yl-9,9-diphenylfluoren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134596702

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline (CID 169322109) is 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cc(N6CCCN7CCCN=C76)cc6c5-c5ccccc5C65c6cc(N7CCCN8CCCN=C87)ccc6-c6ccc(N7CCCN8CCCN=C87)cc65)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline?
The InChIKey is GYMJRISXPASBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59N11/c1-2-12-42(13-3-1)56-24-18-43-16-17-44-19-25-57(69-60(44)59(43)68-56)51-38-47(75-37-11-34-72-31-8-28-67-63(72)75)41-55-58(51)50-14-4-5-15-52(50)64(55)53-39-45(73-35-9-32-70-29-6-26-65-61(70)73)20-22-48(53)49-23-21-46(40-54(49)64)74-36-10-33-71-30-7-27-66-62(71)74/h1-5,12-25,38-41H,6-11,26-37H2.
What are the key properties of 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline?
2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline has a molecular weight of 982.25 g/mol, XLogP of 11.28, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 169322109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).