2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene

C31H27N3S — CID 150701890

IUPAC2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene
SMILESCS1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C31H27N3S/c1-35(2)30(26-16-10-5-11-17-26)28(24-12-6-3-7-13-24)29(25-14-8-4-9-15-25)31(35)27-20-18-23(19-21-27)22-33-34-32/h3-21H,22H2,1-2H3
InChIKeyJMBFPUQVIYJWCQ-UHFFFAOYSA-N
MW473.65 g/mol
LogP9.01
Rot. Bonds6

About 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene

2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene (PubChem CID 150701890) has the molecular formula C31H27N3S and a molecular weight of 473.65 g/mol. Its IUPAC name is 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene.

Molecular Properties

Compound Name2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene
PubChem CID150701890
Molecular FormulaC31H27N3S
Molecular Weight473.65 g/mol
Exact Mass473.19
IUPAC Name2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene
SMILESCS1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C31H27N3S/c1-35(2)30(26-16-10-5-11-17-26)28(24-12-6-3-7-13-24)29(25-14-8-4-9-15-25)31(35)27-20-18-23(19-21-27)22-33-34-32/h3-21H,22H2,1-2H3
InChIKeyJMBFPUQVIYJWCQ-UHFFFAOYSA-N
XLogP9.01
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene?
The IUPAC name of 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene (CID 150701890) is 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene.
What is the SMILES notation for 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene?
The canonical SMILES for 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene is CS1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene?
The InChIKey is JMBFPUQVIYJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3S/c1-35(2)30(26-16-10-5-11-17-26)28(24-12-6-3-7-13-24)29(25-14-8-4-9-15-25)31(35)27-20-18-23(19-21-27)22-33-34-32/h3-21H,22H2,1-2H3.
What are the key properties of 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene?
2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene has a molecular weight of 473.65 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)phenyl]-1,1-dimethyl-3,4,5-triphenylthiophene is sourced from PubChem (CID 150701890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).