5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine

C52H38N4 — CID 58028855

IUPAC5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)cc(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C52H38N4/c1-52(2,3)41-28-37-18-22-42-44(35-14-10-33(11-15-35)39-20-24-48(55-31-39)46-8-4-6-26-53-46)30-45(43-23-19-38(29-41)50(37)51(42)43)36-16-12-34(13-17-36)40-21-25-49(56-32-40)47-9-5-7-27-54-47/h4-32H,1-3H3
InChIKeyRVTPFLSIKYFQLF-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.46
Rot. Bonds6

About 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine

5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine (PubChem CID 58028855) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
PubChem CID58028855
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)cc(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C52H38N4/c1-52(2,3)41-28-37-18-22-42-44(35-14-10-33(11-15-35)39-20-24-48(55-31-39)46-8-4-6-26-53-46)30-45(43-23-19-38(29-41)50(37)51(42)43)36-16-12-34(13-17-36)40-21-25-49(56-32-40)47-9-5-7-27-54-47/h4-32H,1-3H3
InChIKeyRVTPFLSIKYFQLF-UHFFFAOYSA-N
XLogP13.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
CID 58028847
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
2-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028909
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;3-[7-(4-phenylphenyl)-3-pyridin-3-ylpyren-1-yl]pyridine;3-[7-phenyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 157121203
2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
CID 134167824
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 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine?
The IUPAC name of 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine (CID 58028855) is 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine.
What is the SMILES notation for 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine?
The canonical SMILES for 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)cc(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine?
The InChIKey is RVTPFLSIKYFQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-52(2,3)41-28-37-18-22-42-44(35-14-10-33(11-15-35)39-20-24-48(55-31-39)46-8-4-6-26-53-46)30-45(43-23-19-38(29-41)50(37)51(42)43)36-16-12-34(13-17-36)40-21-25-49(56-32-40)47-9-5-7-27-54-47/h4-32H,1-3H3.
What are the key properties of 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine?
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine has a molecular weight of 718.90 g/mol, XLogP of 13.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 58028855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).