4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole

C57H36N4S2 — CID 122210026

IUPAC4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
SMILESc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)s4)c4nsnc34)cc2)c2ccccc2)cc1
InChIInChI=1S/C57H36N4S2/c1-5-17-38(18-6-1)51(39-19-7-2-8-20-39)52(40-21-9-3-10-22-40)41-31-29-37(30-32-41)43-33-34-48(54-53(43)59-63-60-54)49-35-36-50(62-49)57-58-55-46-27-15-13-25-44(46)45-26-14-16-28-47(45)56(55)61(57)42-23-11-4-12-24-42/h1-36H
InChIKeyRXDCWJOEISEQSM-UHFFFAOYSA-N
MW841.08 g/mol
LogP15.41
Rot. Bonds8

About 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole

4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 122210026) has the molecular formula C57H36N4S2 and a molecular weight of 841.08 g/mol. Its IUPAC name is 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
PubChem CID122210026
Molecular FormulaC57H36N4S2
Molecular Weight841.08 g/mol
Exact Mass840.24
IUPAC Name4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
SMILESc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)s4)c4nsnc34)cc2)c2ccccc2)cc1
InChIInChI=1S/C57H36N4S2/c1-5-17-38(18-6-1)51(39-19-7-2-8-20-39)52(40-21-9-3-10-22-40)41-31-29-37(30-32-41)43-33-34-48(54-53(43)59-63-60-54)49-35-36-50(62-49)57-58-55-46-27-15-13-25-44(46)45-26-14-16-28-47(45)56(55)61(57)42-23-11-4-12-24-42/h1-36H
InChIKeyRXDCWJOEISEQSM-UHFFFAOYSA-N
XLogP15.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.08
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
CID 177392867
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
N,N-diphenyl-4-[1-[4-(N-phenylanilino)phenyl]-2,2-bis[5-[7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]aniline
CID 132937114
4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
CID 142391258
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
3-cyclohexyl-2-[4-(1,2,2-triphenylethenyl)phenyl]phenanthro[9,10-d]imidazole
CID 145301262
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 126500698
(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile
CID 139179031
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole (CID 122210026) is 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole is c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)s4)c4nsnc34)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is RXDCWJOEISEQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S2/c1-5-17-38(18-6-1)51(39-19-7-2-8-20-39)52(40-21-9-3-10-22-40)41-31-29-37(30-32-41)43-33-34-48(54-53(43)59-63-60-54)49-35-36-50(62-49)57-58-55-46-27-15-13-25-44(46)45-26-14-16-28-47(45)56(55)61(57)42-23-11-4-12-24-42/h1-36H.
What are the key properties of 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 841.08 g/mol, XLogP of 15.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 122210026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).