3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline

C36H29N5S — CID 72546776

IUPAC3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESNc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C36H29N5S/c37-29-16-14-28(15-17-29)33-20-30(18-19-32(33)36-40-34-8-4-5-9-35(34)42-36)39-22-31-21-38-24-41(31)23-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-21,24,39H,22-23,37H2
InChIKeyKQUALQZWNNAERP-UHFFFAOYSA-N
MW563.73 g/mol
LogP8.74
Rot. Bonds8

About 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline

3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline (PubChem CID 72546776) has the molecular formula C36H29N5S and a molecular weight of 563.73 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
PubChem CID72546776
Molecular FormulaC36H29N5S
Molecular Weight563.73 g/mol
Exact Mass563.21
IUPAC Name3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESNc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C36H29N5S/c37-29-16-14-28(15-17-29)33-20-30(18-19-32(33)36-40-34-8-4-5-9-35(34)42-36)39-22-31-21-38-24-41(31)23-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-21,24,39H,22-23,37H2
InChIKeyKQUALQZWNNAERP-UHFFFAOYSA-N
XLogP8.74
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The IUPAC name of 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline (CID 72546776) is 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The canonical SMILES for 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline is Nc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3)ccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The InChIKey is KQUALQZWNNAERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5S/c37-29-16-14-28(15-17-29)33-20-30(18-19-32(33)36-40-34-8-4-5-9-35(34)42-36)39-22-31-21-38-24-41(31)23-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-21,24,39H,22-23,37H2.
What are the key properties of 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline has a molecular weight of 563.73 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline is sourced from PubChem (CID 72546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).