2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene

C54H58S2 — CID 122550335

IUPAC2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(CCCCCC)s3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)s1
InChIInChI=1S/C54H58S2/c1-9-11-13-15-17-46-27-29-48(55-46)25-23-39-33-44(53(3,4)5)34-40(24-26-49-30-28-47(56-49)18-16-14-12-10-2)50(39)43-31-37-19-21-41-35-45(54(6,7)8)36-42-22-20-38(32-43)51(37)52(41)42/h19-22,27-36H,9-18H2,1-8H3
InChIKeyBCPWHIGDQRMVGI-UHFFFAOYSA-N
MW771.19 g/mol
LogP16.01
Rot. Bonds11

About 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene

2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene (PubChem CID 122550335) has the molecular formula C54H58S2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene.

Molecular Properties

Compound Name2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene
PubChem CID122550335
Molecular FormulaC54H58S2
Molecular Weight771.19 g/mol
Exact Mass770.40
IUPAC Name2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(CCCCCC)s3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)s1
InChIInChI=1S/C54H58S2/c1-9-11-13-15-17-46-27-29-48(55-46)25-23-39-33-44(53(3,4)5)34-40(24-26-49-30-28-47(56-49)18-16-14-12-10-2)50(39)43-31-37-19-21-41-35-45(54(6,7)8)36-42-22-20-38(32-43)51(37)52(41)42/h19-22,27-36H,9-18H2,1-8H3
InChIKeyBCPWHIGDQRMVGI-UHFFFAOYSA-N
XLogP16.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 101379220
2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene
CID 122550321
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2-tert-butyl-5-decylthiophene
CID 140589356
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507
2,5-diheptylthiophene
CID 607114
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
CID 132820951
17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901555
N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538
2-butyl-5-ethynylthiophene
CID 19422276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene?
The IUPAC name of 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene (CID 122550335) is 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene.
What is the SMILES notation for 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene?
The canonical SMILES for 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene is CCCCCCc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(CCCCCC)s3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)s1.
What is the InChIKey of 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene?
The InChIKey is BCPWHIGDQRMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58S2/c1-9-11-13-15-17-46-27-29-48(55-46)25-23-39-33-44(53(3,4)5)34-40(24-26-49-30-28-47(56-49)18-16-14-12-10-2)50(39)43-31-37-19-21-41-35-45(54(6,7)8)36-42-22-20-38(32-43)51(37)52(41)42/h19-22,27-36H,9-18H2,1-8H3.
What are the key properties of 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene?
2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene has a molecular weight of 771.19 g/mol, XLogP of 16.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene is sourced from PubChem (CID 122550335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).