2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

C66H40N6 — CID 88542412

IUPAC2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)n3)ccc2c1
InChIInChI=1S/C66H40N6/c1-3-9-51-35-53(27-17-41(51)7-1)60-40-61(54-28-18-42-8-2-4-10-52(42)36-54)72-66(71-60)57-38-55(43-13-19-45(20-14-43)58-31-29-49-25-23-47-11-5-33-67-62(47)64(49)69-58)37-56(39-57)44-15-21-46(22-16-44)59-32-30-50-26-24-48-12-6-34-68-63(48)65(50)70-59/h1-40H
InChIKeyMKPYXAQQUWZSNM-UHFFFAOYSA-N
MW917.09 g/mol
LogP16.64
Rot. Bonds7

About 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 88542412) has the molecular formula C66H40N6 and a molecular weight of 917.09 g/mol. Its IUPAC name is 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
PubChem CID88542412
Molecular FormulaC66H40N6
Molecular Weight917.09 g/mol
Exact Mass916.33
IUPAC Name2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)n3)ccc2c1
InChIInChI=1S/C66H40N6/c1-3-9-51-35-53(27-17-41(51)7-1)60-40-61(54-28-18-42-8-2-4-10-52(42)36-54)72-66(71-60)57-38-55(43-13-19-45(20-14-43)58-31-29-49-25-23-47-11-5-33-67-62(47)64(49)69-58)37-56(39-57)44-15-21-46(22-16-44)59-32-30-50-26-24-48-12-6-34-68-63(48)65(50)70-59/h1-40H
InChIKeyMKPYXAQQUWZSNM-UHFFFAOYSA-N
XLogP16.64
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.09
LogP ≤ 516.64
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-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 88542412) is 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)n3)ccc2c1.
What is the InChIKey of 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is MKPYXAQQUWZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6/c1-3-9-51-35-53(27-17-41(51)7-1)60-40-61(54-28-18-42-8-2-4-10-52(42)36-54)72-66(71-60)57-38-55(43-13-19-45(20-14-43)58-31-29-49-25-23-47-11-5-33-67-62(47)64(49)69-58)37-56(39-57)44-15-21-46(22-16-44)59-32-30-50-26-24-48-12-6-34-68-63(48)65(50)70-59/h1-40H.
What are the key properties of 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 917.09 g/mol, XLogP of 16.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 88542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).