3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline

C53H35N3 — CID 123887926

IUPAC3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline
SMILESC(=Cc1ccccc1-c1ccccc1)c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4cc5ccccc5cn4)cc3)n2)cc1
InChIInChI=1S/C53H35N3/c1-2-12-37(13-3-1)45-18-8-6-14-38(45)25-22-36-23-26-40(27-24-36)51-34-52(49-32-43-16-7-9-19-46(43)47-20-10-11-21-48(47)49)56-53(55-51)41-30-28-39(29-31-41)50-33-42-15-4-5-17-44(42)35-54-50/h1-35H
InChIKeyTZAOVWCFUOBZJI-UHFFFAOYSA-N
MW713.88 g/mol
LogP13.84
Rot. Bonds7

About 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline

3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 123887926) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline
PubChem CID123887926
Molecular FormulaC53H35N3
Molecular Weight713.88 g/mol
Exact Mass713.28
IUPAC Name3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline
SMILESC(=Cc1ccccc1-c1ccccc1)c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4cc5ccccc5cn4)cc3)n2)cc1
InChIInChI=1S/C53H35N3/c1-2-12-37(13-3-1)45-18-8-6-14-38(45)25-22-36-23-26-40(27-24-36)51-34-52(49-32-43-16-7-9-19-46(43)47-20-10-11-21-48(47)49)56-53(55-51)41-30-28-39(29-31-41)50-33-42-15-4-5-17-44(42)35-54-50/h1-35H
InChIKeyTZAOVWCFUOBZJI-UHFFFAOYSA-N
XLogP13.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 158472382
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 160580217
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89137298
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
The IUPAC name of 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline (CID 123887926) is 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline is C(=Cc1ccccc1-c1ccccc1)c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4cc5ccccc5cn4)cc3)n2)cc1.
What is the InChIKey of 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
The InChIKey is TZAOVWCFUOBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-2-12-37(13-3-1)45-18-8-6-14-38(45)25-22-36-23-26-40(27-24-36)51-34-52(49-32-43-16-7-9-19-46(43)47-20-10-11-21-48(47)49)56-53(55-51)41-30-28-39(29-31-41)50-33-42-15-4-5-17-44(42)35-54-50/h1-35H.
What are the key properties of 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 713.88 g/mol, XLogP of 13.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-phenanthren-9-yl-6-[4-[2-(2-phenylphenyl)ethenyl]phenyl]pyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 123887926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).