CID 10144300

C31H21S — CID 10144300

IUPAC—
SMILESC[C]1[CH][CH][C](C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(S)cc4)cc3C)cc2)[CH]1
InChIInChI=1S/C31H21S/c1-23-3-4-28(21-23)11-9-25-5-7-26(8-6-25)13-17-30-18-14-29(22-24(30)2)12-10-27-15-19-31(32)20-16-27/h3-8,14-16,18-22,32H,1-2H3
InChIKeyLVZTYXCXAUVMHO-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.23
Rot. Bonds

About CID 10144300

CID 10144300 (PubChem CID 10144300) has the molecular formula C31H21S and a molecular weight of 425.58 g/mol.

Molecular Properties

Compound NameCID 10144300
PubChem CID10144300
Molecular FormulaC31H21S
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Name—
SMILESC[C]1[CH][CH][C](C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(S)cc4)cc3C)cc2)[CH]1
InChIInChI=1S/C31H21S/c1-23-3-4-28(21-23)11-9-25-5-7-26(8-6-25)13-17-30-18-14-29(22-24(30)2)12-10-27-15-19-31(32)20-16-27/h3-8,14-16,18-22,32H,1-2H3
InChIKeyLVZTYXCXAUVMHO-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
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2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
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CID 10605095
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
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4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
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CID 10605094
CID 10605094
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 10144300?
The IUPAC name of CID 10144300 (CID 10144300) is not available.
What is the SMILES notation for CID 10144300?
The canonical SMILES for CID 10144300 is C[C]1[CH][CH][C](C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(S)cc4)cc3C)cc2)[CH]1.
What is the InChIKey of CID 10144300?
The InChIKey is LVZTYXCXAUVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21S/c1-23-3-4-28(21-23)11-9-25-5-7-26(8-6-25)13-17-30-18-14-29(22-24(30)2)12-10-27-15-19-31(32)20-16-27/h3-8,14-16,18-22,32H,1-2H3.
What are the key properties of CID 10144300?
CID 10144300 has a molecular weight of 425.58 g/mol, XLogP of 6.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10144300 is sourced from PubChem (CID 10144300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).