2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

C58H38N4SSe — CID 153457486

IUPAC2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
SMILESc1ccc(C(=C(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=[Se]=N4)cc2)c2ccccc2)cc1
InChIInChI=1S/C58H38N4SSe/c1-7-19-39(20-8-1)49(40-21-9-2-10-22-40)51(43-27-15-5-16-28-43)45-31-35-47(36-32-45)53-55-56(60-63-59-55)54(58-57(53)61-64-62-58)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
InChIKeySBXWGLLAAOAKLT-UHFFFAOYSA-N
MW902.00 g/mol
LogP15.39
Rot. Bonds10

About 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (PubChem CID 153457486) has the molecular formula C58H38N4SSe and a molecular weight of 902.00 g/mol. Its IUPAC name is 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.

Molecular Properties

Compound Name2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
PubChem CID153457486
Molecular FormulaC58H38N4SSe
Molecular Weight902.00 g/mol
Exact Mass902.20
IUPAC Name2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
SMILESc1ccc(C(=C(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=[Se]=N4)cc2)c2ccccc2)cc1
InChIInChI=1S/C58H38N4SSe/c1-7-19-39(20-8-1)49(40-21-9-2-10-22-40)51(43-27-15-5-16-28-43)45-31-35-47(36-32-45)53-55-56(60-63-59-55)54(58-57(53)61-64-62-58)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
InChIKeySBXWGLLAAOAKLT-UHFFFAOYSA-N
XLogP15.39
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.00
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 135141003
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
CID 142391258
4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 167061698
6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 139352086
4-[4-[(Z)-1,2-diphenyl-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 172894351
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
CID 67882804
CID 67882804
phosphane;1,2,2-triphenylethenylbenzene
CID 157288563
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 161251735
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
2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 118445141

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The IUPAC name of 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (CID 153457486) is 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.
What is the SMILES notation for 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The canonical SMILES for 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is c1ccc(C(=C(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=[Se]=N4)cc2)c2ccccc2)cc1.
What is the InChIKey of 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The InChIKey is SBXWGLLAAOAKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4SSe/c1-7-19-39(20-8-1)49(40-21-9-2-10-22-40)51(43-27-15-5-16-28-43)45-31-35-47(36-32-45)53-55-56(60-63-59-55)54(58-57(53)61-64-62-58)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.
What are the key properties of 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene has a molecular weight of 902.00 g/mol, XLogP of 15.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is sourced from PubChem (CID 153457486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).