2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide

C142H150I2O2S — CID 23625551

IUPAC2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide
SMILESCCCCC1(CCCC)c2cc(I)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5ccc6c(c5)C(CCCC)(CCCC)c5cc(C#Cc7ccc8c(c7)-c7cc(C#Cc9ccc%10c(c9)C(CCCC)(CCCC)c9cc(-c%11ccc%12c(c%11)C(CCCC)(CCCC)c%11cc(-c%13ccc%14c(c%13)C(CCCC)(CCCC)c%13cc(I)ccc%13-%14)ccc%11-%12)ccc9-%10)ccc7S8(=O)=O)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C142H150I2O2S/c1-13-25-69-137(70-26-14-2)123-83-97(41-55-109(123)111-57-45-99(85-125(111)137)101-47-59-113-115-61-49-103(89-129(115)139(73-29-17-5,74-30-18-6)127(113)87-101)105-51-63-117-119-65-53-107(143)93-133(119)141(77-33-21-9,78-34-22-10)131(117)91-105)39-37-95-43-67-135-121(81-95)122-82-96(44-68-136(122)147(135,145)146)38-40-98-42-56-110-112-58-46-100(86-126(112)138(71-27-15-3,72-28-16-4)124(110)84-98)102-48-60-114-116-62-50-104(90-130(116)140(75-31-19-7,76-32-20-8)128(114)88-102)106-52-64-118-120-66-54-108(144)94-134(120)142(79-35-23-11,80-36-24-12)132(118)92-106/h41-68,81-94H,13-36,69-80H2,1-12H3
InChIKeyWCKJUTWELZMUBS-UHFFFAOYSA-N
MW2174.63 g/mol
LogP41.06
Rot. Bonds40

About 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide

2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide (PubChem CID 23625551) has the molecular formula C142H150I2O2S and a molecular weight of 2174.63 g/mol. Its IUPAC name is 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide
PubChem CID23625551
Molecular FormulaC142H150I2O2S
Molecular Weight2174.63 g/mol
Exact Mass2172.94
IUPAC Name2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide
SMILESCCCCC1(CCCC)c2cc(I)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5ccc6c(c5)C(CCCC)(CCCC)c5cc(C#Cc7ccc8c(c7)-c7cc(C#Cc9ccc%10c(c9)C(CCCC)(CCCC)c9cc(-c%11ccc%12c(c%11)C(CCCC)(CCCC)c%11cc(-c%13ccc%14c(c%13)C(CCCC)(CCCC)c%13cc(I)ccc%13-%14)ccc%11-%12)ccc9-%10)ccc7S8(=O)=O)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C142H150I2O2S/c1-13-25-69-137(70-26-14-2)123-83-97(41-55-109(123)111-57-45-99(85-125(111)137)101-47-59-113-115-61-49-103(89-129(115)139(73-29-17-5,74-30-18-6)127(113)87-101)105-51-63-117-119-65-53-107(143)93-133(119)141(77-33-21-9,78-34-22-10)131(117)91-105)39-37-95-43-67-135-121(81-95)122-82-96(44-68-136(122)147(135,145)146)38-40-98-42-56-110-112-58-46-100(86-126(112)138(71-27-15-3,72-28-16-4)124(110)84-98)102-48-60-114-116-62-50-104(90-130(116)140(75-31-19-7,76-32-20-8)128(114)88-102)106-52-64-118-120-66-54-108(144)94-134(120)142(79-35-23-11,80-36-24-12)132(118)92-106/h41-68,81-94H,13-36,69-80H2,1-12H3
InChIKeyWCKJUTWELZMUBS-UHFFFAOYSA-N
XLogP41.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002174.63
LogP ≤ 541.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
CID 153392984
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
CID 153392981
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954
3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol
CID 70876568
2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene
CID 58587187
2,7-bis(9,9-dibutylfluoren-2-yl)fluoren-9-one
CID 102430700
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide (CID 23625551) is 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide is CCCCC1(CCCC)c2cc(I)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5ccc6c(c5)C(CCCC)(CCCC)c5cc(C#Cc7ccc8c(c7)-c7cc(C#Cc9ccc%10c(c9)C(CCCC)(CCCC)c9cc(-c%11ccc%12c(c%11)C(CCCC)(CCCC)c%11cc(-c%13ccc%14c(c%13)C(CCCC)(CCCC)c%13cc(I)ccc%13-%14)ccc%11-%12)ccc9-%10)ccc7S8(=O)=O)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide?
The InChIKey is WCKJUTWELZMUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H150I2O2S/c1-13-25-69-137(70-26-14-2)123-83-97(41-55-109(123)111-57-45-99(85-125(111)137)101-47-59-113-115-61-49-103(89-129(115)139(73-29-17-5,74-30-18-6)127(113)87-101)105-51-63-117-119-65-53-107(143)93-133(119)141(77-33-21-9,78-34-22-10)131(117)91-105)39-37-95-43-67-135-121(81-95)122-82-96(44-68-136(122)147(135,145)146)38-40-98-42-56-110-112-58-46-100(86-126(112)138(71-27-15-3,72-28-16-4)124(110)84-98)102-48-60-114-116-62-50-104(90-130(116)140(75-31-19-7,76-32-20-8)128(114)88-102)106-52-64-118-120-66-54-108(144)94-134(120)142(79-35-23-11,80-36-24-12)132(118)92-106/h41-68,81-94H,13-36,69-80H2,1-12H3.
What are the key properties of 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide?
2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide has a molecular weight of 2174.63 g/mol, XLogP of 41.06, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[2-[9,9-dibutyl-7-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]fluoren-2-yl]ethynyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 23625551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).