5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin

C133H114N6 — CID 137127929

IUPAC5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=C(C)c4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c4ccccc4-5)=c4ccc([nH]4)=C(c4ccc(C)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)c4ccc3[nH]4)cc21
InChIInChI=1S/C133H114N6/c1-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-53-56-59-72-97-132(6)113-81-70-68-79-108(113)110-87-84-106(100-115(110)132)125-119-91-89-117(134-119)103(5)118-90-92-120(135-118)126(122-94-96-124(137-122)127(123-95-93-121(125)136-123)112-86-83-102(4)128-131(112)139-130(105-77-66-63-67-78-105)129(138-128)104-75-64-62-65-76-104)107-85-88-111-109-80-69-71-82-114(109)133(116(111)101-107,98-73-60-57-54-51-48-29-26-23-20-17-14-11-8-2)99-74-61-58-55-52-49-30-27-24-21-18-15-12-9-3/h1,62-71,75-96,100-101,134-137H,8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,48-49,51-52,54-55,57-58,60-61,73-74,98-99H2,2-6H3
InChIKeyIIWUCHPVUFKJOL-UHFFFAOYSA-N
MW1796.42 g/mol
LogP24.84
Rot. Bonds35

About 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin

5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 137127929) has the molecular formula C133H114N6 and a molecular weight of 1796.42 g/mol. Its IUPAC name is 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID137127929
Molecular FormulaC133H114N6
Molecular Weight1796.42 g/mol
Exact Mass1794.91
IUPAC Name5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=C(C)c4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c4ccccc4-5)=c4ccc([nH]4)=C(c4ccc(C)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)c4ccc3[nH]4)cc21
InChIInChI=1S/C133H114N6/c1-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-53-56-59-72-97-132(6)113-81-70-68-79-108(113)110-87-84-106(100-115(110)132)125-119-91-89-117(134-119)103(5)118-90-92-120(135-118)126(122-94-96-124(137-122)127(123-95-93-121(125)136-123)112-86-83-102(4)128-131(112)139-130(105-77-66-63-67-78-105)129(138-128)104-75-64-62-65-76-104)107-85-88-111-109-80-69-71-82-114(109)133(116(111)101-107,98-73-60-57-54-51-48-29-26-23-20-17-14-11-8-2)99-74-61-58-55-52-49-30-27-24-21-18-15-12-9-3/h1,62-71,75-96,100-101,134-137H,8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,48-49,51-52,54-55,57-58,60-61,73-74,98-99H2,2-6H3
InChIKeyIIWUCHPVUFKJOL-UHFFFAOYSA-N
XLogP24.84
TPSA88.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001796.42
LogP ≤ 524.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 123274204
2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
CID 101418184
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 132594992
5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline;4,7-bis(5-methylfuran-2-yl)-2,1,3-benzothiadiazole;5,8-bis(5-methylfuran-2-yl)-2,3-diphenylquinoxaline;4,7-bis(4-methylphenyl)-2,1,3-benzothiadiazole;5,8-bis(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;5,7-bis(5-methylthiophen-2-yl)-2,3-diphenylthieno[3,4-b]pyrazine;5,8-dimethyl-2,3-diphenylquinoxaline;methane;7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 162154011
1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline
CID 140941449
2-[9,9-dimethyl-7-(4-methylnaphthalen-1-yl)fluoren-2-yl]-7-[4-[7-[7-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dioctylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dioctylfluorene
CID 169036311
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(9,9-dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin (CID 137127929) is 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=C(C)c4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c4ccccc4-5)=c4ccc([nH]4)=C(c4ccc(C)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)c4ccc3[nH]4)cc21.
What is the InChIKey of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is IIWUCHPVUFKJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H114N6/c1-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-53-56-59-72-97-132(6)113-81-70-68-79-108(113)110-87-84-106(100-115(110)132)125-119-91-89-117(134-119)103(5)118-90-92-120(135-118)126(122-94-96-124(137-122)127(123-95-93-121(125)136-123)112-86-83-102(4)128-131(112)139-130(105-77-66-63-67-78-105)129(138-128)104-75-64-62-65-76-104)107-85-88-111-109-80-69-71-82-114(109)133(116(111)101-107,98-73-60-57-54-51-48-29-26-23-20-17-14-11-8-2)99-74-61-58-55-52-49-30-27-24-21-18-15-12-9-3/h1,62-71,75-96,100-101,134-137H,8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,48-49,51-52,54-55,57-58,60-61,73-74,98-99H2,2-6H3.
What are the key properties of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin?
5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1796.42 g/mol, XLogP of 24.84, 35 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 137127929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).