4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C55H35N3 — CID 121384410

IUPAC4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)cc3)ccc2c1
InChIInChI=1S/C55H35N3/c1-2-10-43-31-44(30-19-36(43)9-1)37-17-24-40(25-18-37)53-33-54(41-26-20-39(21-27-41)52-35-56-34-46-12-4-6-14-48(46)52)58-55(57-53)42-28-22-38(23-29-42)51-32-45-11-3-5-13-47(45)49-15-7-8-16-50(49)51/h1-35H
InChIKeyYJECRMIBXPQPPU-UHFFFAOYSA-N
MW737.91 g/mol
LogP14.49
Rot. Bonds6

About 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 121384410) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
PubChem CID121384410
Molecular FormulaC55H35N3
Molecular Weight737.91 g/mol
Exact Mass737.28
IUPAC Name4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)cc3)ccc2c1
InChIInChI=1S/C55H35N3/c1-2-10-43-31-44(30-19-36(43)9-1)37-17-24-40(25-18-37)53-33-54(41-26-20-39(21-27-41)52-35-56-34-46-12-4-6-14-48(46)52)58-55(57-53)42-28-22-38(23-29-42)51-32-45-11-3-5-13-47(45)49-15-7-8-16-50(49)51/h1-35H
InChIKeyYJECRMIBXPQPPU-UHFFFAOYSA-N
XLogP14.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 162142337
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 160657803
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 158377697
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477683
4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
CID 146382670
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;4-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 158353783
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582428

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 121384410) is 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)cc3)ccc2c1.
What is the InChIKey of 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is YJECRMIBXPQPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-2-10-43-31-44(30-19-36(43)9-1)37-17-24-40(25-18-37)53-33-54(41-26-20-39(21-27-41)52-35-56-34-46-12-4-6-14-48(46)52)58-55(57-53)42-28-22-38(23-29-42)51-32-45-11-3-5-13-47(45)49-15-7-8-16-50(49)51/h1-35H.
What are the key properties of 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 121384410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).