1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline

C47H29N3 — CID 58462281

IUPAC1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1
InChIInChI=1S/C47H29N3/c1-6-16-37-30(11-1)25-26-48-46(37)32-23-21-31(22-24-32)44-29-45(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)50-47(49-44)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-29H
InChIKeyXAGHITZRJPJVRG-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.31
Rot. Bonds4

About 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline

1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 58462281) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
PubChem CID58462281
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1
InChIInChI=1S/C47H29N3/c1-6-16-37-30(11-1)25-26-48-46(37)32-23-21-31(22-24-32)44-29-45(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)50-47(49-44)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-29H
InChIKeyXAGHITZRJPJVRG-UHFFFAOYSA-N
XLogP12.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 512.31
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

4,6-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
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
1-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]isoquinoline;1-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]isoquinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]isoquinoline;4-naphthalen-2-yl-6-phenanthren-9-yl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 162204163
1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline
CID 118372265
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline
CID 139298302
3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline
CID 58462269
8-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 160773519
1-(4-pyridin-2-ylphenyl)isoquinoline
CID 58947156
6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline
CID 88558005
10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548146

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline (CID 58462281) is 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline is c1ccc2c(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1.
What is the InChIKey of 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is XAGHITZRJPJVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-6-16-37-30(11-1)25-26-48-46(37)32-23-21-31(22-24-32)44-29-45(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)50-47(49-44)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-29H.
What are the key properties of 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline?
1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 635.77 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 58462281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).