2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline

C90H104N6 — CID 118345622

IUPAC2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C90H104N6/c1-7-11-15-19-23-28-38-73-60-80(75(58-66(73)6)39-29-24-20-16-12-8-2)85-64-86(96-90(95-85)82-56-55-71-54-53-70-44-35-57-91-87(70)88(71)92-82)81-62-76(40-30-25-21-17-13-9-3)79(61-77(81)41-31-26-22-18-14-10-4)68-49-51-69(52-50-68)83-63-84(94-89(93-83)72-36-32-27-33-37-72)78-43-34-42-74(59-78)67-47-45-65(5)46-48-67/h27,32-37,42-64H,7-26,28-31,38-41H2,1-6H3
InChIKeyTZMXLXWZLXFYDH-UHFFFAOYSA-N
MW1269.86 g/mol
LogP25.93
Rot. Bonds36

About 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline

2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 118345622) has the molecular formula C90H104N6 and a molecular weight of 1269.86 g/mol. Its IUPAC name is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID118345622
Molecular FormulaC90H104N6
Molecular Weight1269.86 g/mol
Exact Mass1268.83
IUPAC Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C90H104N6/c1-7-11-15-19-23-28-38-73-60-80(75(58-66(73)6)39-29-24-20-16-12-8-2)85-64-86(96-90(95-85)82-56-55-71-54-53-70-44-35-57-91-87(70)88(71)92-82)81-62-76(40-30-25-21-17-13-9-3)79(61-77(81)41-31-26-22-18-14-10-4)68-49-51-69(52-50-68)83-63-84(94-89(93-83)72-36-32-27-33-37-72)78-43-34-42-74(59-78)67-47-45-65(5)46-48-67/h27,32-37,42-64H,7-26,28-31,38-41H2,1-6H3
InChIKeyTZMXLXWZLXFYDH-UHFFFAOYSA-N
XLogP25.93
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.86
LogP ≤ 525.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline (CID 118345622) is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline is CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is TZMXLXWZLXFYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H104N6/c1-7-11-15-19-23-28-38-73-60-80(75(58-66(73)6)39-29-24-20-16-12-8-2)85-64-86(96-90(95-85)82-56-55-71-54-53-70-44-35-57-91-87(70)88(71)92-82)81-62-76(40-30-25-21-17-13-9-3)79(61-77(81)41-31-26-22-18-14-10-4)68-49-51-69(52-50-68)83-63-84(94-89(93-83)72-36-32-27-33-37-72)78-43-34-42-74(59-78)67-47-45-65(5)46-48-67/h27,32-37,42-64H,7-26,28-31,38-41H2,1-6H3.
What are the key properties of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 1269.86 g/mol, XLogP of 25.93, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118345622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).