2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene

C80H40S8 — CID 101073097

IUPAC2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene
SMILESC(#Cc1cc2ccccc2s1)C1=C(C#Cc2cc3ccccc3s2)/C(c2cc3ccccc3s2)=C(C#Cc2cc3ccccc3s2)\C(c2cc3ccccc3s2)=C(c2cc3ccccc3s2)/C(C#Cc2cc3ccccc3s2)=C\1c1cc2ccccc2s1
InChIInChI=1S/C80H40S8/c1-9-25-65-49(17-1)41-57(81-65)33-37-61-62(38-34-58-42-50-18-2-10-26-66(50)82-58)78(74-46-54-22-6-14-30-70(54)86-74)64(40-36-60-44-52-20-4-12-28-68(52)84-60)80(76-48-56-24-8-16-32-72(56)88-76)79(75-47-55-23-7-15-31-71(55)87-75)63(39-35-59-43-51-19-3-11-27-67(51)83-59)77(61)73-45-53-21-5-13-29-69(53)85-73/h1-32,41-48H/b62-61-,77-61+,77-63+,78-62+,78-64+,79-63-,80-64-,80-79-
InChIKeyHCGUOCXVBXDLRN-HDUPALQKSA-N
MW1257.74 g/mol
LogP23.74
Rot. Bonds4

About 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene

2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene (PubChem CID 101073097) has the molecular formula C80H40S8 and a molecular weight of 1257.74 g/mol. Its IUPAC name is 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene
PubChem CID101073097
Molecular FormulaC80H40S8
Molecular Weight1257.74 g/mol
Exact Mass1256.09
IUPAC Name2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene
SMILESC(#Cc1cc2ccccc2s1)C1=C(C#Cc2cc3ccccc3s2)/C(c2cc3ccccc3s2)=C(C#Cc2cc3ccccc3s2)\C(c2cc3ccccc3s2)=C(c2cc3ccccc3s2)/C(C#Cc2cc3ccccc3s2)=C\1c1cc2ccccc2s1
InChIInChI=1S/C80H40S8/c1-9-25-65-49(17-1)41-57(81-65)33-37-61-62(38-34-58-42-50-18-2-10-26-66(50)82-58)78(74-46-54-22-6-14-30-70(54)86-74)64(40-36-60-44-52-20-4-12-28-68(52)84-60)80(76-48-56-24-8-16-32-72(56)88-76)79(75-47-55-23-7-15-31-71(55)87-75)63(39-35-59-43-51-19-3-11-27-67(51)83-59)77(61)73-45-53-21-5-13-29-69(53)85-73/h1-32,41-48H/b62-61-,77-61+,77-63+,78-62+,78-64+,79-63-,80-64-,80-79-
InChIKeyHCGUOCXVBXDLRN-HDUPALQKSA-N
XLogP23.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.74
LogP ≤ 523.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene with MolForge

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Related Compounds

2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
CID 58131911
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CID 3808770
3-(1-benzothiophen-2-yl)prop-2-yn-1-ol
CID 119092619
4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol
CID 134106427
5,10,15,20-tetrakis(1-benzothiophen-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 57137168
4-(1-benzothiophen-2-yl)but-3-ynamide
CID 170473168
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene
CID 58130437
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
2-(1-benzothiophen-2-yl)benzene-1,3-diamine
CID 102202625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene?
The IUPAC name of 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene (CID 101073097) is 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene.
What is the SMILES notation for 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene?
The canonical SMILES for 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene is C(#Cc1cc2ccccc2s1)C1=C(C#Cc2cc3ccccc3s2)/C(c2cc3ccccc3s2)=C(C#Cc2cc3ccccc3s2)\C(c2cc3ccccc3s2)=C(c2cc3ccccc3s2)/C(C#Cc2cc3ccccc3s2)=C\1c1cc2ccccc2s1.
What is the InChIKey of 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene?
The InChIKey is HCGUOCXVBXDLRN-HDUPALQKSA-N. The full InChI is InChI=1S/C80H40S8/c1-9-25-65-49(17-1)41-57(81-65)33-37-61-62(38-34-58-42-50-18-2-10-26-66(50)82-58)78(74-46-54-22-6-14-30-70(54)86-74)64(40-36-60-44-52-20-4-12-28-68(52)84-60)80(76-48-56-24-8-16-32-72(56)88-76)79(75-47-55-23-7-15-31-71(55)87-75)63(39-35-59-43-51-19-3-11-27-67(51)83-59)77(61)73-45-53-21-5-13-29-69(53)85-73/h1-32,41-48H/b62-61-,77-61+,77-63+,78-62+,78-64+,79-63-,80-64-,80-79-.
What are the key properties of 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene?
2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene has a molecular weight of 1257.74 g/mol, XLogP of 23.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene is sourced from PubChem (CID 101073097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).