3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine

C58H42N2S — CID 166134005

IUPAC3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine
SMILESNc1c(N)c(-c2cccc(-c3ccccc3)c2-c2cccs2)c(-c2ccccc2-c2ccccc2)c(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/C58H42N2S/c59-57-55(49-34-18-15-31-45(49)41-25-9-3-10-26-41)53(47-32-16-13-29-43(47)39-21-5-1-6-22-39)54(48-33-17-14-30-44(48)40-23-7-2-8-24-40)56(58(57)60)50-36-19-35-46(42-27-11-4-12-28-42)52(50)51-37-20-38-61-51/h1-38H,59-60H2
InChIKeyVIQAVWZFGZEIMT-UHFFFAOYSA-N
MW799.06 g/mol
LogP15.92
Rot. Bonds9

About 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine

3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine (PubChem CID 166134005) has the molecular formula C58H42N2S and a molecular weight of 799.06 g/mol. Its IUPAC name is 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine
PubChem CID166134005
Molecular FormulaC58H42N2S
Molecular Weight799.06 g/mol
Exact Mass798.31
IUPAC Name3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine
SMILESNc1c(N)c(-c2cccc(-c3ccccc3)c2-c2cccs2)c(-c2ccccc2-c2ccccc2)c(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/C58H42N2S/c59-57-55(49-34-18-15-31-45(49)41-25-9-3-10-26-41)53(47-32-16-13-29-43(47)39-21-5-1-6-22-39)54(48-33-17-14-30-44(48)40-23-7-2-8-24-40)56(58(57)60)50-36-19-35-46(42-27-11-4-12-28-42)52(50)51-37-20-38-61-51/h1-38H,59-60H2
InChIKeyVIQAVWZFGZEIMT-UHFFFAOYSA-N
XLogP15.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.06
LogP ≤ 515.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine
CID 175536244
(3-phenyl-2-thiophen-2-ylphenyl) carbamate
CID 154235566
2-(3,4-diphenylphenyl)thiophene
CID 150825396
2-thiophen-2-ylbenzene-1,3-diamine
CID 69383856
4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine
CID 54480276
3,4-diphenyl-2-thiophen-2-ylthiophene
CID 90930484
2,3-diphenyl-4,5-dithiophen-2-ylthiophene
CID 67533683
1-methyl-4,8-diphenylazulene
CID 86056773
2-(2,6-dimethylphenyl)thiophene
CID 58838883
3-(4-phenylphenyl)-2-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 175170754
2-(10-naphthalen-1-ylanthracen-9-yl)thiophene
CID 89341887
2-(2-methyl-6-phenylphenyl)-1,3-thiazole
CID 102473628

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine?
The IUPAC name of 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine (CID 166134005) is 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine?
The canonical SMILES for 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine is Nc1c(N)c(-c2cccc(-c3ccccc3)c2-c2cccs2)c(-c2ccccc2-c2ccccc2)c(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1.
What is the InChIKey of 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine?
The InChIKey is VIQAVWZFGZEIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2S/c59-57-55(49-34-18-15-31-45(49)41-25-9-3-10-26-41)53(47-32-16-13-29-43(47)39-21-5-1-6-22-39)54(48-33-17-14-30-44(48)40-23-7-2-8-24-40)56(58(57)60)50-36-19-35-46(42-27-11-4-12-28-42)52(50)51-37-20-38-61-51/h1-38H,59-60H2.
What are the key properties of 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine?
3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine has a molecular weight of 799.06 g/mol, XLogP of 15.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(2-phenylphenyl)-6-(3-phenyl-2-thiophen-2-ylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 166134005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).