4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine

C30H16N2 — CID 132518706

IUPAC4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
SMILESC(#Cc1ccc2ccc3c(C#Cc4ccncc4)ccc4ccc1c2c43)c1ccncc1
InChIInChI=1S/C30H16N2/c1(21-13-17-31-18-14-21)3-23-5-7-25-10-12-28-24(4-2-22-15-19-32-20-16-22)6-8-26-9-11-27(23)29(25)30(26)28/h5-20H
InChIKeySNBGQHVLBVPMSN-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.17
Rot. Bonds

About 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine

4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine (PubChem CID 132518706) has the molecular formula C30H16N2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
PubChem CID132518706
Molecular FormulaC30H16N2
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
SMILESC(#Cc1ccc2ccc3c(C#Cc4ccncc4)ccc4ccc1c2c43)c1ccncc1
InChIInChI=1S/C30H16N2/c1(21-13-17-31-18-14-21)3-23-5-7-25-10-12-28-24(4-2-22-15-19-32-20-16-22)6-8-26-9-11-27(23)29(25)30(26)28/h5-20H
InChIKeySNBGQHVLBVPMSN-UHFFFAOYSA-N
XLogP6.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
2-(2-pyridin-4-ylethynyl)phenol
CID 175485114
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431
1,8-diethynylpyrene
CID 53420148
4-[2-(2-bromophenyl)ethynyl]pyridine
CID 131366975
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine
CID 170530759
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 102474675

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine?
The IUPAC name of 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine (CID 132518706) is 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine is C(#Cc1ccc2ccc3c(C#Cc4ccncc4)ccc4ccc1c2c43)c1ccncc1.
What is the InChIKey of 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine?
The InChIKey is SNBGQHVLBVPMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2/c1(21-13-17-31-18-14-21)3-23-5-7-25-10-12-28-24(4-2-22-15-19-32-20-16-22)6-8-26-9-11-27(23)29(25)30(26)28/h5-20H.
What are the key properties of 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine?
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine has a molecular weight of 404.47 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine is sourced from PubChem (CID 132518706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).