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

C68H68N6 — CID 118345820

IUPAC2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccc(C)cc6)c5)nc(-c5ccccc5)n4)cc3)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C68H68N6/c1-5-7-9-11-13-16-24-55-44-59(57(42-48(55)4)25-17-14-12-10-8-6-2)64-46-62(73-68(74-64)60-40-39-53-38-37-52-28-21-41-69-65(52)66(53)70-60)51-35-33-50(34-36-51)61-45-63(72-67(71-61)54-22-18-15-19-23-54)58-27-20-26-56(43-58)49-31-29-47(3)30-32-49/h15,18-23,26-46H,5-14,16-17,24-25H2,1-4H3
InChIKeyGASFYIGOUQRBHW-UHFFFAOYSA-N
MW969.33 g/mol
LogP18.45
Rot. Bonds21

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

2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 118345820) has the molecular formula C68H68N6 and a molecular weight of 969.33 g/mol. Its IUPAC name is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID118345820
Molecular FormulaC68H68N6
Molecular Weight969.33 g/mol
Exact Mass968.55
IUPAC Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccc(C)cc6)c5)nc(-c5ccccc5)n4)cc3)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C68H68N6/c1-5-7-9-11-13-16-24-55-44-59(57(42-48(55)4)25-17-14-12-10-8-6-2)64-46-62(73-68(74-64)60-40-39-53-38-37-52-28-21-41-69-65(52)66(53)70-60)51-35-33-50(34-36-51)61-45-63(72-67(71-61)54-22-18-15-19-23-54)58-27-20-26-56(43-58)49-31-29-47(3)30-32-49/h15,18-23,26-46H,5-14,16-17,24-25H2,1-4H3
InChIKeyGASFYIGOUQRBHW-UHFFFAOYSA-N
XLogP18.45
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.33
LogP ≤ 518.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline (CID 118345820) is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline is CCCCCCCCc1cc(-c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccc(C)cc6)c5)nc(-c5ccccc5)n4)cc3)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is GASFYIGOUQRBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N6/c1-5-7-9-11-13-16-24-55-44-59(57(42-48(55)4)25-17-14-12-10-8-6-2)64-46-62(73-68(74-64)60-40-39-53-38-37-52-28-21-41-69-65(52)66(53)70-60)51-35-33-50(34-36-51)61-45-63(72-67(71-61)54-22-18-15-19-23-54)58-27-20-26-56(43-58)49-31-29-47(3)30-32-49/h15,18-23,26-46H,5-14,16-17,24-25H2,1-4H3.
What are the key properties of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 969.33 g/mol, XLogP of 18.45, 21 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-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118345820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).