3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline

C47H29N3 — CID 58462269

IUPAC3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline
SMILESc1ccc2ncc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1
InChIInChI=1S/C47H29N3/c1-4-14-36-32(11-1)26-42(40-18-8-6-16-38(36)40)46-28-45(31-23-21-30(22-24-31)35-25-34-13-3-10-20-44(34)48-29-35)49-47(50-46)43-27-33-12-2-5-15-37(33)39-17-7-9-19-41(39)43/h1-29H
InChIKeySPDUQQPQCKHLLL-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.31
Rot. Bonds4

About 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline

3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline (PubChem CID 58462269) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline
PubChem CID58462269
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline
SMILESc1ccc2ncc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1
InChIInChI=1S/C47H29N3/c1-4-14-36-32(11-1)26-42(40-18-8-6-16-38(36)40)46-28-45(31-23-21-30(22-24-31)35-25-34-13-3-10-20-44(34)48-29-35)49-47(50-46)43-27-33-12-2-5-15-37(33)39-17-7-9-19-41(39)43/h1-29H
InChIKeySPDUQQPQCKHLLL-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

3-[4-[3-[2,6-di(quinolin-3-yl)pyrimidin-4-yl]phenyl]-6-quinolin-3-ylpyrimidin-2-yl]quinoline;2-naphthalen-2-yl-4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-6-phenylpyrimidine;3-[4-[2-naphthalen-2-yl-6-[3-[2-naphthalen-2-yl-6-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-4-yl]phenyl]quinoline;3-[4-[4-naphthalen-2-yl-6-[3-[6-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-2-yl]phenyl]quinoline;3-[4-[2-phenanthren-9-yl-6-[3-[2-phenanthren-9-yl-6-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-4-yl]phenyl]quinoline;3-[4-[4-phenanthren-9-yl-6-[3-[6-phenanthren-9-yl-2-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-2-yl]phenyl]quinoline
CID 157214730
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
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
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462308
3-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline;3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 165062621
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
3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775
3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322558
3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline
CID 166647639
1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 58462281
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;3-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;8-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]quinoline
CID 161138010
3-[4-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline
CID 121402286

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline (CID 58462269) is 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline is c1ccc2ncc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1.
What is the InChIKey of 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline?
The InChIKey is SPDUQQPQCKHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-4-14-36-32(11-1)26-42(40-18-8-6-16-38(36)40)46-28-45(31-23-21-30(22-24-31)35-25-34-13-3-10-20-44(34)48-29-35)49-47(50-46)43-27-33-12-2-5-15-37(33)39-17-7-9-19-41(39)43/h1-29H.
What are the key properties of 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline?
3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline 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 3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 58462269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).