4-(1-benzothiophen-2-yl)-N,N-diphenylaniline

C26H19NS — CID 134961892

IUPAC4-(1-benzothiophen-2-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H19NS/c1-3-10-22(11-4-1)27(23-12-5-2-6-13-23)24-17-15-20(16-18-24)26-19-21-9-7-8-14-25(21)28-26/h1-19H
InChIKeyDPYMRQGKCYWTLM-UHFFFAOYSA-N
MW377.51 g/mol
LogP8.04
Rot. Bonds4

About 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline

4-(1-benzothiophen-2-yl)-N,N-diphenylaniline (PubChem CID 134961892) has the molecular formula C26H19NS and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-N,N-diphenylaniline
PubChem CID134961892
Molecular FormulaC26H19NS
Molecular Weight377.51 g/mol
Exact Mass377.12
IUPAC Name4-(1-benzothiophen-2-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H19NS/c1-3-10-22(11-4-1)27(23-12-5-2-6-13-23)24-17-15-20(16-18-24)26-19-21-9-7-8-14-25(21)28-26/h1-19H
InChIKeyDPYMRQGKCYWTLM-UHFFFAOYSA-N
XLogP8.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline (CID 134961892) is 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline?
The InChIKey is DPYMRQGKCYWTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NS/c1-3-10-22(11-4-1)27(23-12-5-2-6-13-23)24-17-15-20(16-18-24)26-19-21-9-7-8-14-25(21)28-26/h1-19H.
What are the key properties of 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline?
4-(1-benzothiophen-2-yl)-N,N-diphenylaniline has a molecular weight of 377.51 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 134961892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).