2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline

C46H34N2 — CID 58029011

IUPAC2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccc6ccccc6n5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C46H34N2/c1-46(2,3)36-26-34-19-22-37-39(29-11-15-32(16-12-29)41-9-6-7-25-47-41)28-40(38-23-20-35(27-36)44(34)45(37)38)30-13-17-33(18-14-30)43-24-21-31-8-4-5-10-42(31)48-43/h4-28H,1-3H3
InChIKeyWWIJCOORTGLQOL-UHFFFAOYSA-N
MW614.79 g/mol
LogP12.49
Rot. Bonds4

About 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline

2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline (PubChem CID 58029011) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
PubChem CID58029011
Molecular FormulaC46H34N2
Molecular Weight614.79 g/mol
Exact Mass614.27
IUPAC Name2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccc6ccccc6n5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C46H34N2/c1-46(2,3)36-26-34-19-22-37-39(29-11-15-32(16-12-29)41-9-6-7-25-47-41)28-40(38-23-20-35(27-36)44(34)45(37)38)30-13-17-33(18-14-30)43-24-21-31-8-4-5-10-42(31)48-43/h4-28H,1-3H3
InChIKeyWWIJCOORTGLQOL-UHFFFAOYSA-N
XLogP12.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
CID 58028855
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
CID 134167824
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
CID 122487449
2-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028909
2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
CID 58028847
2-[4-[4-(4-pyridin-2-ylphenyl)-6-(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 122427220
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?
The IUPAC name of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline (CID 58029011) is 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline.
What is the SMILES notation for 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?
The canonical SMILES for 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccc6ccccc6n5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?
The InChIKey is WWIJCOORTGLQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-46(2,3)36-26-34-19-22-37-39(29-11-15-32(16-12-29)41-9-6-7-25-47-41)28-40(38-23-20-35(27-36)44(34)45(37)38)30-13-17-33(18-14-30)43-24-21-31-8-4-5-10-42(31)48-43/h4-28H,1-3H3.
What are the key properties of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline has a molecular weight of 614.79 g/mol, XLogP of 12.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline is sourced from PubChem (CID 58029011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).