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

C70H44N6 — CID 121311732

IUPAC5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc(-c6cc7cccnc7c7ncccc67)cc5)c4)c3)cc(-c3cccc(-c4cccc(-c5ccc(-c6cc7cccnc7c7ncccc67)cc5)c4)c3)n2)cc1
InChIInChI=1S/C70H44N6/c1-2-12-49(13-3-1)70-75-64(56-20-6-18-54(40-56)52-16-4-14-50(38-52)45-26-30-47(31-27-45)62-42-58-22-8-34-71-66(58)68-60(62)24-10-36-73-68)44-65(76-70)57-21-7-19-55(41-57)53-17-5-15-51(39-53)46-28-32-48(33-29-46)63-43-59-23-9-35-72-67(59)69-61(63)25-11-37-74-69/h1-44H
InChIKeyUGIRARYQIPWSSE-UHFFFAOYSA-N
MW969.16 g/mol
LogP17.67
Rot. Bonds9

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

5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 121311732) has the molecular formula C70H44N6 and a molecular weight of 969.16 g/mol. Its IUPAC name is 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
PubChem CID121311732
Molecular FormulaC70H44N6
Molecular Weight969.16 g/mol
Exact Mass968.36
IUPAC Name5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc(-c6cc7cccnc7c7ncccc67)cc5)c4)c3)cc(-c3cccc(-c4cccc(-c5ccc(-c6cc7cccnc7c7ncccc67)cc5)c4)c3)n2)cc1
InChIInChI=1S/C70H44N6/c1-2-12-49(13-3-1)70-75-64(56-20-6-18-54(40-56)52-16-4-14-50(38-52)45-26-30-47(31-27-45)62-42-58-22-8-34-71-66(58)68-60(62)24-10-36-73-68)44-65(76-70)57-21-7-19-55(41-57)53-17-5-15-51(39-53)46-28-32-48(33-29-46)63-43-59-23-9-35-72-67(59)69-61(63)25-11-37-74-69/h1-44H
InChIKeyUGIRARYQIPWSSE-UHFFFAOYSA-N
XLogP17.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.16
LogP ≤ 517.67
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 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 121311732) is 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc(-c6cc7cccnc7c7ncccc67)cc5)c4)c3)cc(-c3cccc(-c4cccc(-c5ccc(-c6cc7cccnc7c7ncccc67)cc5)c4)c3)n2)cc1.
What is the InChIKey of 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is UGIRARYQIPWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N6/c1-2-12-49(13-3-1)70-75-64(56-20-6-18-54(40-56)52-16-4-14-50(38-52)45-26-30-47(31-27-45)62-42-58-22-8-34-71-66(58)68-60(62)24-10-36-73-68)44-65(76-70)57-21-7-19-55(41-57)53-17-5-15-51(39-53)46-28-32-48(33-29-46)63-43-59-23-9-35-72-67(59)69-61(63)25-11-37-74-69/h1-44H.
What are the key properties of 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline?
5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 969.16 g/mol, XLogP of 17.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[3-[6-[3-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121311732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).