2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline

C67H44N4O2 — CID 59736419

IUPAC2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(Oc5ccccc5)nc4c3n2)ccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C67H44N4O2/c1-43-38-48(60-39-56(44-20-8-2-9-21-44)52-34-36-54-58(46-24-12-4-13-25-46)41-62(70-66(54)64(52)68-60)72-49-28-16-6-17-29-49)32-33-51(43)61-40-57(45-22-10-3-11-23-45)53-35-37-55-59(47-26-14-5-15-27-47)42-63(71-67(55)65(53)69-61)73-50-30-18-7-19-31-50/h2-42H,1H3
InChIKeyWERNBRDCPMNKLN-UHFFFAOYSA-N
MW937.12 g/mol
LogP17.77
Rot. Bonds10

About 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline

2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline (PubChem CID 59736419) has the molecular formula C67H44N4O2 and a molecular weight of 937.12 g/mol. Its IUPAC name is 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline
PubChem CID59736419
Molecular FormulaC67H44N4O2
Molecular Weight937.12 g/mol
Exact Mass936.35
IUPAC Name2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(Oc5ccccc5)nc4c3n2)ccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C67H44N4O2/c1-43-38-48(60-39-56(44-20-8-2-9-21-44)52-34-36-54-58(46-24-12-4-13-25-46)41-62(70-66(54)64(52)68-60)72-49-28-16-6-17-29-49)32-33-51(43)61-40-57(45-22-10-3-11-23-45)53-35-37-55-59(47-26-14-5-15-27-47)42-63(71-67(55)65(53)69-61)73-50-30-18-7-19-31-50/h2-42H,1H3
InChIKeyWERNBRDCPMNKLN-UHFFFAOYSA-N
XLogP17.77
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.12
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline (CID 59736419) is 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline is Cc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(Oc5ccccc5)nc4c3n2)ccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(Oc4ccccc4)nc3c2n1.
What is the InChIKey of 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is WERNBRDCPMNKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N4O2/c1-43-38-48(60-39-56(44-20-8-2-9-21-44)52-34-36-54-58(46-24-12-4-13-25-46)41-62(70-66(54)64(52)68-60)72-49-28-16-6-17-29-49)32-33-51(43)61-40-57(45-22-10-3-11-23-45)53-35-37-55-59(47-26-14-5-15-27-47)42-63(71-67(55)65(53)69-61)73-50-30-18-7-19-31-50/h2-42H,1H3.
What are the key properties of 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline?
2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 937.12 g/mol, XLogP of 17.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(9-phenoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).