2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine

C29H15F6N — CID 11641693

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H15F6N/c30-28(31,32)21-12-20(13-22(14-21)29(33,34)35)25-11-8-19(15-36-25)23-9-6-18-5-4-16-2-1-3-17-7-10-24(23)27(18)26(16)17/h1-15H
InChIKeyTZSJEWMEEOOBBB-UHFFFAOYSA-N
MW491.43 g/mol
LogP9.35
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine

2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine (PubChem CID 11641693) has the molecular formula C29H15F6N and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine
PubChem CID11641693
Molecular FormulaC29H15F6N
Molecular Weight491.43 g/mol
Exact Mass491.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H15F6N/c30-28(31,32)21-12-20(13-22(14-21)29(33,34)35)25-11-8-19(15-36-25)23-9-6-18-5-4-16-2-1-3-17-7-10-24(23)27(18)26(16)17/h1-15H
InChIKeyTZSJEWMEEOOBBB-UHFFFAOYSA-N
XLogP9.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 59.35
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

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3-(1,2-Dihydroacenaphthylen-3-yl)pyridine
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6-Pyridin-3-yl-2-naphthonitrile
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3-(Naphthalen-2-yl)pyridine
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4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
3-(5,6,7,8-Tetrahydronaphthalen-2-yl)pyridine
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Naphtho[2,3-h]quinoline
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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine (CID 11641693) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine is FC(F)(F)c1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine?
The InChIKey is TZSJEWMEEOOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F6N/c30-28(31,32)21-12-20(13-22(14-21)29(33,34)35)25-11-8-19(15-36-25)23-9-6-18-5-4-16-2-1-3-17-7-10-24(23)27(18)26(16)17/h1-15H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine?
2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine has a molecular weight of 491.43 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine is sourced from PubChem (CID 11641693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).