2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine

C30H35BrN2O — CID 101083191

IUPAC2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(Br)cn3)nc2)cc1
InChIInChI=1S/C30H35BrN2O/c1-2-3-4-5-6-7-8-9-10-11-22-34-28-18-14-25(15-19-28)12-13-26-16-20-29(32-23-26)30-21-17-27(31)24-33-30/h14-21,23-24H,2-11,22H2,1H3
InChIKeyWTLAXZSHECPKIP-UHFFFAOYSA-N
MW519.53 g/mol
LogP8.61
Rot. Bonds13

About 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine

2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine (PubChem CID 101083191) has the molecular formula C30H35BrN2O and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
PubChem CID101083191
Molecular FormulaC30H35BrN2O
Molecular Weight519.53 g/mol
Exact Mass518.19
IUPAC Name2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(Br)cn3)nc2)cc1
InChIInChI=1S/C30H35BrN2O/c1-2-3-4-5-6-7-8-9-10-11-22-34-28-18-14-25(15-19-28)12-13-26-16-20-29(32-23-26)30-21-17-27(31)24-33-30/h14-21,23-24H,2-11,22H2,1H3
InChIKeyWTLAXZSHECPKIP-UHFFFAOYSA-N
XLogP8.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine (CID 101083191) is 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(Br)cn3)nc2)cc1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine?
The InChIKey is WTLAXZSHECPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O/c1-2-3-4-5-6-7-8-9-10-11-22-34-28-18-14-25(15-19-28)12-13-26-16-20-29(32-23-26)30-21-17-27(31)24-33-30/h14-21,23-24H,2-11,22H2,1H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine?
2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine has a molecular weight of 519.53 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 101083191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).