2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline

C31H18ClN — CID 139213790

IUPAC2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline
SMILESClc1ccc(-c2nc3ccccc3c(C#Cc3ccccc3)c2C#Cc2ccccc2)cc1
InChIInChI=1S/C31H18ClN/c32-26-19-17-25(18-20-26)31-29(22-16-24-11-5-2-6-12-24)27(21-15-23-9-3-1-4-10-23)28-13-7-8-14-30(28)33-31/h1-14,17-20H
InChIKeyREPDPGBAIBAFCO-UHFFFAOYSA-N
MW439.95 g/mol
LogP7.35
Rot. Bonds1

About 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline

2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline (PubChem CID 139213790) has the molecular formula C31H18ClN and a molecular weight of 439.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline
PubChem CID139213790
Molecular FormulaC31H18ClN
Molecular Weight439.95 g/mol
Exact Mass439.11
IUPAC Name2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline
SMILESClc1ccc(-c2nc3ccccc3c(C#Cc3ccccc3)c2C#Cc2ccccc2)cc1
InChIInChI=1S/C31H18ClN/c32-26-19-17-25(18-20-26)31-29(22-16-24-11-5-2-6-12-24)27(21-15-23-9-3-1-4-10-23)28-13-7-8-14-30(28)33-31/h1-14,17-20H
InChIKeyREPDPGBAIBAFCO-UHFFFAOYSA-N
XLogP7.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol
CID 139213798
4-chloro-2-(4-methoxyphenyl)-3-(2-phenylethynyl)quinoline
CID 139213820
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
4-bromo-2-(4-chlorophenyl)quinolin-3-ol
CID 177441315
3-(4-chlorophenyl)cinnoline-4-carbonitrile
CID 11010899
3,7-bis(4-chlorophenyl)-2,8-diphenylpyrazino[2,3-g]quinoxaline
CID 21026465
6-chloro-4-phenyl-3-(2-phenylethynyl)-2-(trifluoromethyl)quinoline
CID 171483330
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
3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 4068247
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
3-chloro-2,4-diphenylquinoline
CID 10781654

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline?
The IUPAC name of 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline (CID 139213790) is 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline?
The canonical SMILES for 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline is Clc1ccc(-c2nc3ccccc3c(C#Cc3ccccc3)c2C#Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline?
The InChIKey is REPDPGBAIBAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClN/c32-26-19-17-25(18-20-26)31-29(22-16-24-11-5-2-6-12-24)27(21-15-23-9-3-1-4-10-23)28-13-7-8-14-30(28)33-31/h1-14,17-20H.
What are the key properties of 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline?
2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline has a molecular weight of 439.95 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline is sourced from PubChem (CID 139213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).