2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol

C112H144O6Si2 — CID 11715150

IUPAC2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2cc3cc4c(cc3cc2C#Cc2ccc(OCCCCCCCCCCCC)cc2)C(O)(C#C[Si](C)(C)C)c2cc3cc(C#Cc5ccc(OCCCCCCCCCCCC)cc5)c(C#Cc5ccc(OCCCCCCCCCCCC)cc5)cc3cc2C4(O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C112H144O6Si2/c1-11-15-19-23-27-31-35-39-43-47-77-115-103-67-55-91(56-68-103)51-63-95-83-99-87-107-108(88-100(99)84-96(95)64-52-92-57-69-104(70-58-92)116-78-48-44-40-36-32-28-24-20-16-12-2)112(114,76-82-120(8,9)10)110-90-102-86-98(66-54-94-61-73-106(74-62-94)118-80-50-46-42-38-34-30-26-22-18-14-4)97(85-101(102)89-109(110)111(107,113)75-81-119(5,6)7)65-53-93-59-71-105(72-60-93)117-79-49-45-41-37-33-29-25-21-17-13-3/h55-62,67-74,83-90,113-114H,11-50,77-80H2,1-10H3
InChIKeyADRLPYZPKVEKKM-UHFFFAOYSA-N
MW1642.55 g/mol
LogP29.34
Rot. Bonds48

About 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol

2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol (PubChem CID 11715150) has the molecular formula C112H144O6Si2 and a molecular weight of 1642.55 g/mol. Its IUPAC name is 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol.

Molecular Properties

Compound Name2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol
PubChem CID11715150
Molecular FormulaC112H144O6Si2
Molecular Weight1642.55 g/mol
Exact Mass1641.05
IUPAC Name2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2cc3cc4c(cc3cc2C#Cc2ccc(OCCCCCCCCCCCC)cc2)C(O)(C#C[Si](C)(C)C)c2cc3cc(C#Cc5ccc(OCCCCCCCCCCCC)cc5)c(C#Cc5ccc(OCCCCCCCCCCCC)cc5)cc3cc2C4(O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C112H144O6Si2/c1-11-15-19-23-27-31-35-39-43-47-77-115-103-67-55-91(56-68-103)51-63-95-83-99-87-107-108(88-100(99)84-96(95)64-52-92-57-69-104(70-58-92)116-78-48-44-40-36-32-28-24-20-16-12-2)112(114,76-82-120(8,9)10)110-90-102-86-98(66-54-94-61-73-106(74-62-94)118-80-50-46-42-38-34-30-26-22-18-14-4)97(85-101(102)89-109(110)111(107,113)75-81-119(5,6)7)65-53-93-59-71-105(72-60-93)117-79-49-45-41-37-33-29-25-21-17-13-3/h55-62,67-74,83-90,113-114H,11-50,77-80H2,1-10H3
InChIKeyADRLPYZPKVEKKM-UHFFFAOYSA-N
XLogP29.34
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001642.55
LogP ≤ 529.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
4-(4-butoxyphenyl)buta-1,3-diynyl-trimethylsilane
CID 10912597
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol?
The IUPAC name of 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol (CID 11715150) is 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol.
What is the SMILES notation for 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol?
The canonical SMILES for 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol is CCCCCCCCCCCCOc1ccc(C#Cc2cc3cc4c(cc3cc2C#Cc2ccc(OCCCCCCCCCCCC)cc2)C(O)(C#C[Si](C)(C)C)c2cc3cc(C#Cc5ccc(OCCCCCCCCCCCC)cc5)c(C#Cc5ccc(OCCCCCCCCCCCC)cc5)cc3cc2C4(O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol?
The InChIKey is ADRLPYZPKVEKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H144O6Si2/c1-11-15-19-23-27-31-35-39-43-47-77-115-103-67-55-91(56-68-103)51-63-95-83-99-87-107-108(88-100(99)84-96(95)64-52-92-57-69-104(70-58-92)116-78-48-44-40-36-32-28-24-20-16-12-2)112(114,76-82-120(8,9)10)110-90-102-86-98(66-54-94-61-73-106(74-62-94)118-80-50-46-42-38-34-30-26-22-18-14-4)97(85-101(102)89-109(110)111(107,113)75-81-119(5,6)7)65-53-93-59-71-105(72-60-93)117-79-49-45-41-37-33-29-25-21-17-13-3/h55-62,67-74,83-90,113-114H,11-50,77-80H2,1-10H3.
What are the key properties of 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol?
2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol has a molecular weight of 1642.55 g/mol, XLogP of 29.34, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrakis[2-(4-dodecoxyphenyl)ethynyl]-6,13-bis(2-trimethylsilylethynyl)pentacene-6,13-diol is sourced from PubChem (CID 11715150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).