4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline

C45H24N4S3 — CID 56652511

IUPAC4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
SMILESC(#Cc1nc2ccccc2s1)c1ccc(N(c2ccc(C#Cc3nc4ccccc4s3)cc2)c2ccc(C#Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C45H24N4S3/c1-4-10-40-37(7-1)46-43(50-40)28-19-31-13-22-34(23-14-31)49(35-24-15-32(16-25-35)20-29-44-47-38-8-2-5-11-41(38)51-44)36-26-17-33(18-27-36)21-30-45-48-39-9-3-6-12-42(39)52-45/h1-18,22-27H
InChIKeyPOYIWYQPIKHWSL-UHFFFAOYSA-N
MW716.92 g/mol
LogP11.18
Rot. Bonds3

About 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline

4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline (PubChem CID 56652511) has the molecular formula C45H24N4S3 and a molecular weight of 716.92 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
PubChem CID56652511
Molecular FormulaC45H24N4S3
Molecular Weight716.92 g/mol
Exact Mass716.12
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
SMILESC(#Cc1nc2ccccc2s1)c1ccc(N(c2ccc(C#Cc3nc4ccccc4s3)cc2)c2ccc(C#Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C45H24N4S3/c1-4-10-40-37(7-1)46-43(50-40)28-19-31-13-22-34(23-14-31)49(35-24-15-32(16-25-35)20-29-44-47-38-8-2-5-11-41(38)51-44)36-26-17-33(18-27-36)21-30-45-48-39-9-3-6-12-42(39)52-45/h1-18,22-27H
InChIKeyPOYIWYQPIKHWSL-UHFFFAOYSA-N
XLogP11.18
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline (CID 56652511) is 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline is C(#Cc1nc2ccccc2s1)c1ccc(N(c2ccc(C#Cc3nc4ccccc4s3)cc2)c2ccc(C#Cc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline?
The InChIKey is POYIWYQPIKHWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N4S3/c1-4-10-40-37(7-1)46-43(50-40)28-19-31-13-22-34(23-14-31)49(35-24-15-32(16-25-35)20-29-44-47-38-8-2-5-11-41(38)51-44)36-26-17-33(18-27-36)21-30-45-48-39-9-3-6-12-42(39)52-45/h1-18,22-27H.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline?
4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline has a molecular weight of 716.92 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline is sourced from PubChem (CID 56652511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).