1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene

C30H20Cl2 — CID 57111117

IUPAC1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene
SMILESClc1ccccc1C(C#CC#CC(c1ccccc1)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C30H20Cl2/c31-29-21-11-9-19-27(29)25(23-13-3-1-4-14-23)17-7-8-18-26(24-15-5-2-6-16-24)28-20-10-12-22-30(28)32/h1-6,9-16,19-22,25-26H
InChIKeyHHVQBSUZAXCSKF-UHFFFAOYSA-N
MW451.40 g/mol
LogP7.96
Rot. Bonds4

About 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene

1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene (PubChem CID 57111117) has the molecular formula C30H20Cl2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene
PubChem CID57111117
Molecular FormulaC30H20Cl2
Molecular Weight451.40 g/mol
Exact Mass450.09
IUPAC Name1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene
SMILESClc1ccccc1C(C#CC#CC(c1ccccc1)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C30H20Cl2/c31-29-21-11-9-19-27(29)25(23-13-3-1-4-14-23)17-7-8-18-26(24-15-5-2-6-16-24)28-20-10-12-22-30(28)32/h1-6,9-16,19-22,25-26H
InChIKeyHHVQBSUZAXCSKF-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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[(S)-(2-chlorophenyl)-phenylmethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene?
The IUPAC name of 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene (CID 57111117) is 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene.
What is the SMILES notation for 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene?
The canonical SMILES for 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene is Clc1ccccc1C(C#CC#CC(c1ccccc1)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene?
The InChIKey is HHVQBSUZAXCSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2/c31-29-21-11-9-19-27(29)25(23-13-3-1-4-14-23)17-7-8-18-26(24-15-5-2-6-16-24)28-20-10-12-22-30(28)32/h1-6,9-16,19-22,25-26H.
What are the key properties of 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene?
1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene has a molecular weight of 451.40 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene is sourced from PubChem (CID 57111117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).