2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine

C43H33N — CID 58028851

IUPAC2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4-c4ccccn4)c4ccc(c1)c2c34
InChIInChI=1S/C43H33N/c1-43(2,3)33-25-31-20-22-36-38(30-18-16-29(17-19-30)28-11-5-4-6-12-28)27-39(37-23-21-32(26-33)41(31)42(36)37)34-13-7-8-14-35(34)40-15-9-10-24-44-40/h4-27H,1-3H3
InChIKeyRWNHSPZCTFHLDA-UHFFFAOYSA-N
MW563.74 g/mol
LogP11.94
Rot. Bonds4

About 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine

2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine (PubChem CID 58028851) has the molecular formula C43H33N and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
PubChem CID58028851
Molecular FormulaC43H33N
Molecular Weight563.74 g/mol
Exact Mass563.26
IUPAC Name2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4-c4ccccn4)c4ccc(c1)c2c34
InChIInChI=1S/C43H33N/c1-43(2,3)33-25-31-20-22-36-38(30-18-16-29(17-19-30)28-11-5-4-6-12-28)27-39(37-23-21-32(26-33)41(31)42(36)37)34-13-7-8-14-35(34)40-15-9-10-24-44-40/h4-27H,1-3H3
InChIKeyRWNHSPZCTFHLDA-UHFFFAOYSA-N
XLogP11.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
CID 58028847
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-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028909
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011
3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
CID 122487449
2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine
CID 158692586
4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine?
The IUPAC name of 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine (CID 58028851) is 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4-c4ccccn4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine?
The InChIKey is RWNHSPZCTFHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N/c1-43(2,3)33-25-31-20-22-36-38(30-18-16-29(17-19-30)28-11-5-4-6-12-28)27-39(37-23-21-32(26-33)41(31)42(36)37)34-13-7-8-14-35(34)40-15-9-10-24-44-40/h4-27H,1-3H3.
What are the key properties of 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine?
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine has a molecular weight of 563.74 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 58028851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).