2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline

C76H94N4 — CID 118345608

IUPAC2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc5cc6cc(C)ccc6cc5c4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C76H94N4/c1-7-11-15-19-23-27-32-59-51-69(62(47-56(59)6)33-28-24-20-16-12-8-2)72-54-73(80-76(79-72)71-44-43-58-40-39-57-36-31-45-77-74(57)75(58)78-71)70-53-63(34-29-25-21-17-13-9-3)68(52-64(70)35-30-26-22-18-14-10-4)65-42-41-61-48-66-46-55(5)37-38-60(66)49-67(61)50-65/h31,36-54H,7-30,32-35H2,1-6H3
InChIKeyUOUSYHBJUBNYGG-UHFFFAOYSA-N
MW1063.62 g/mol
LogP22.78
Rot. Bonds32

About 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline

2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 118345608) has the molecular formula C76H94N4 and a molecular weight of 1063.62 g/mol. Its IUPAC name is 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID118345608
Molecular FormulaC76H94N4
Molecular Weight1063.62 g/mol
Exact Mass1062.75
IUPAC Name2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc5cc6cc(C)ccc6cc5c4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C76H94N4/c1-7-11-15-19-23-27-32-59-51-69(62(47-56(59)6)33-28-24-20-16-12-8-2)72-54-73(80-76(79-72)71-44-43-58-40-39-57-36-31-45-77-74(57)75(58)78-71)70-53-63(34-29-25-21-17-13-9-3)68(52-64(70)35-30-26-22-18-14-10-4)65-42-41-61-48-66-46-55(5)37-38-60(66)49-67(61)50-65/h31,36-54H,7-30,32-35H2,1-6H3
InChIKeyUOUSYHBJUBNYGG-UHFFFAOYSA-N
XLogP22.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.62
LogP ≤ 522.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline (CID 118345608) is 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline is CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc5cc6cc(C)ccc6cc5c4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is UOUSYHBJUBNYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H94N4/c1-7-11-15-19-23-27-32-59-51-69(62(47-56(59)6)33-28-24-20-16-12-8-2)72-54-73(80-76(79-72)71-44-43-58-40-39-57-36-31-45-77-74(57)75(58)78-71)70-53-63(34-29-25-21-17-13-9-3)68(52-64(70)35-30-26-22-18-14-10-4)65-42-41-61-48-66-46-55(5)37-38-60(66)49-67(61)50-65/h31,36-54H,7-30,32-35H2,1-6H3.
What are the key properties of 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline?
2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 1063.62 g/mol, XLogP of 22.78, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).