2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline

C114H119N5O2 — CID 100973147

IUPAC2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(C(c2ccc(OCCCc3ccc(-c4cccc(-c5ccc(CCCCc6ccc7ccc8ccc(-c9ccc(Oc%10ccc(C(c%11ccc(C(C)(C)C)cc%11)(c%11ccc(C(C)(C)C)cc%11)c%11ccc(C(C)(C)C)cc%11)cc%10)cc9)nc8c7n6)cn5)n4)nc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C114H119N5O2/c1-107(2,3)82-36-48-88(49-37-82)113(89-50-38-83(39-51-89)108(4,5)6,90-52-40-84(41-53-90)109(7,8)9)94-60-67-97(68-61-94)120-74-22-24-78-29-72-102(116-76-78)104-27-21-26-103(118-104)101-71-28-77(75-115-101)23-19-20-25-96-64-32-80-30-31-81-35-73-100(119-106(81)105(80)117-96)79-33-65-98(66-34-79)121-99-69-62-95(63-70-99)114(91-54-42-85(43-55-91)110(10,11)12,92-56-44-86(45-57-92)111(13,14)15)93-58-46-87(47-59-93)112(16,17)18/h21,26-73,75-76H,19-20,22-25,74H2,1-18H3
InChIKeyXHLCMTZLVJGESR-UHFFFAOYSA-N
MW1591.24 g/mol
LogP28.89
Rot. Bonds23

About 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline

2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline (PubChem CID 100973147) has the molecular formula C114H119N5O2 and a molecular weight of 1591.24 g/mol. Its IUPAC name is 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline
PubChem CID100973147
Molecular FormulaC114H119N5O2
Molecular Weight1591.24 g/mol
Exact Mass1589.94
IUPAC Name2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(C(c2ccc(OCCCc3ccc(-c4cccc(-c5ccc(CCCCc6ccc7ccc8ccc(-c9ccc(Oc%10ccc(C(c%11ccc(C(C)(C)C)cc%11)(c%11ccc(C(C)(C)C)cc%11)c%11ccc(C(C)(C)C)cc%11)cc%10)cc9)nc8c7n6)cn5)n4)nc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C114H119N5O2/c1-107(2,3)82-36-48-88(49-37-82)113(89-50-38-83(39-51-89)108(4,5)6,90-52-40-84(41-53-90)109(7,8)9)94-60-67-97(68-61-94)120-74-22-24-78-29-72-102(116-76-78)104-27-21-26-103(118-104)101-71-28-77(75-115-101)23-19-20-25-96-64-32-80-30-31-81-35-73-100(119-106(81)105(80)117-96)79-33-65-98(66-34-79)121-99-69-62-95(63-70-99)114(91-54-42-85(43-55-91)110(10,11)12,92-56-44-86(45-57-92)111(13,14)15)93-58-46-87(47-59-93)112(16,17)18/h21,26-73,75-76H,19-20,22-25,74H2,1-18H3
InChIKeyXHLCMTZLVJGESR-UHFFFAOYSA-N
XLogP28.89
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001591.24
LogP ≤ 528.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline with MolForge

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Related Compounds

2-[5-(bromomethyl)-2-pyridinyl]-6-[5-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]-2-pyridinyl]pyridine
CID 101170399
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
2-(4-butoxyphenyl)-5-(3-propoxypropyl)pyridine
CID 19807929
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-(5-methyl-2-pyridinyl)-6-[5-[5-[6-[6-(5-methyl-2-pyridinyl)-2-pyridinyl]-3-pyridinyl]pentyl]-2-pyridinyl]pyridine
CID 101357427
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
5-[4-[2-[2,6-bis[4-[10-[4-[9-(6-pyridin-2-yl-3-pyridinyl)nonoxy]phenoxy]decoxy]phenyl]phenyl]ethynyl]phenyl]-10,20-bis(4-tert-butylphenyl)-15-[4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]-21,23-dihydroporphyrin
CID 102099268
4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol
CID 100930714
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline (CID 100973147) is 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline is CC(C)(C)c1ccc(C(c2ccc(OCCCc3ccc(-c4cccc(-c5ccc(CCCCc6ccc7ccc8ccc(-c9ccc(Oc%10ccc(C(c%11ccc(C(C)(C)C)cc%11)(c%11ccc(C(C)(C)C)cc%11)c%11ccc(C(C)(C)C)cc%11)cc%10)cc9)nc8c7n6)cn5)n4)nc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline?
The InChIKey is XHLCMTZLVJGESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H119N5O2/c1-107(2,3)82-36-48-88(49-37-82)113(89-50-38-83(39-51-89)108(4,5)6,90-52-40-84(41-53-90)109(7,8)9)94-60-67-97(68-61-94)120-74-22-24-78-29-72-102(116-76-78)104-27-21-26-103(118-104)101-71-28-77(75-115-101)23-19-20-25-96-64-32-80-30-31-81-35-73-100(119-106(81)105(80)117-96)79-33-65-98(66-34-79)121-99-69-62-95(63-70-99)114(91-54-42-85(43-55-91)110(10,11)12,92-56-44-86(45-57-92)111(13,14)15)93-58-46-87(47-59-93)112(16,17)18/h21,26-73,75-76H,19-20,22-25,74H2,1-18H3.
What are the key properties of 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline?
2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline has a molecular weight of 1591.24 g/mol, XLogP of 28.89, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]phenyl]-9-[4-[6-[6-[5-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]butyl]-1,10-phenanthroline is sourced from PubChem (CID 100973147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).