2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine

C42H34N2 — CID 122487449

IUPAC2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1cc2c3c(ccc4c(-c5ccc(-c6ccccn6)cc5)cc(-c5ccc(-c6ccccn6)cc5)c(c43)CC2)c1
InChIInChI=1S/C42H34N2/c1-42(2,3)33-24-31-18-20-34-36(27-10-14-29(15-11-27)38-8-4-6-22-43-38)26-37(35-21-19-32(25-33)40(31)41(34)35)28-12-16-30(17-13-28)39-9-5-7-23-44-39/h4-18,20,22-26H,19,21H2,1-3H3
InChIKeyCURPPAYZNAUJFS-UHFFFAOYSA-N
MW566.75 g/mol
LogP10.85
Rot. Bonds4

About 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine

2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine (PubChem CID 122487449) has the molecular formula C42H34N2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
PubChem CID122487449
Molecular FormulaC42H34N2
Molecular Weight566.75 g/mol
Exact Mass566.27
IUPAC Name2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1cc2c3c(ccc4c(-c5ccc(-c6ccccn6)cc5)cc(-c5ccc(-c6ccccn6)cc5)c(c43)CC2)c1
InChIInChI=1S/C42H34N2/c1-42(2,3)33-24-31-18-20-34-36(27-10-14-29(15-11-27)38-8-4-6-22-43-38)26-37(35-21-19-32(25-33)40(31)41(34)35)28-12-16-30(17-13-28)39-9-5-7-23-44-39/h4-18,20,22-26H,19,21H2,1-3H3
InChIKeyCURPPAYZNAUJFS-UHFFFAOYSA-N
XLogP10.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 510.85
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
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
CID 58028855
3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
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-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
CID 58028847
2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 146230615
2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
CID 59736368
2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine
CID 155419603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine?
The IUPAC name of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine (CID 122487449) is 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine is CC(C)(C)c1cc2c3c(ccc4c(-c5ccc(-c6ccccn6)cc5)cc(-c5ccc(-c6ccccn6)cc5)c(c43)CC2)c1.
What is the InChIKey of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine?
The InChIKey is CURPPAYZNAUJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2/c1-42(2,3)33-24-31-18-20-34-36(27-10-14-29(15-11-27)38-8-4-6-22-43-38)26-37(35-21-19-32(25-33)40(31)41(34)35)28-12-16-30(17-13-28)39-9-5-7-23-44-39/h4-18,20,22-26H,19,21H2,1-3H3.
What are the key properties of 2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine?
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine has a molecular weight of 566.75 g/mol, XLogP of 10.85, 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)-4,5-dihydropyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 122487449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).