4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine

C58H42N4S — CID 135141003

IUPAC4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c2nsnc2c1-c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H42N4S/c59-55-53(47-35-31-45(32-36-47)51(43-27-15-5-16-28-43)49(39-19-7-1-8-20-39)40-21-9-2-10-22-40)57-58(62-63-61-57)54(56(55)60)48-37-33-46(34-38-48)52(44-29-17-6-18-30-44)50(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-38H,59-60H2
InChIKeyLTYUYQJHKQSIRR-UHFFFAOYSA-N
MW827.07 g/mol
LogP14.20
Rot. Bonds10

About 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine

4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 135141003) has the molecular formula C58H42N4S and a molecular weight of 827.07 g/mol. Its IUPAC name is 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

Compound Name4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
PubChem CID135141003
Molecular FormulaC58H42N4S
Molecular Weight827.07 g/mol
Exact Mass826.31
IUPAC Name4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c2nsnc2c1-c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H42N4S/c59-55-53(47-35-31-45(32-36-47)51(43-27-15-5-16-28-43)49(39-19-7-1-8-20-39)40-21-9-2-10-22-40)57-58(62-63-61-57)54(56(55)60)48-37-33-46(34-38-48)52(44-29-17-6-18-30-44)50(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-38H,59-60H2
InChIKeyLTYUYQJHKQSIRR-UHFFFAOYSA-N
XLogP14.20
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
The IUPAC name of 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine (CID 135141003) is 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine.
What is the SMILES notation for 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
The canonical SMILES for 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine is Nc1c(N)c(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c2nsnc2c1-c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
The InChIKey is LTYUYQJHKQSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4S/c59-55-53(47-35-31-45(32-36-47)51(43-27-15-5-16-28-43)49(39-19-7-1-8-20-39)40-21-9-2-10-22-40)57-58(62-63-61-57)54(56(55)60)48-37-33-46(34-38-48)52(44-29-17-6-18-30-44)50(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-38H,59-60H2.
What are the key properties of 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 827.07 g/mol, XLogP of 14.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 135141003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).