3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid

C151H166N4O8 — CID 101050467

IUPAC3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(N(c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(-c8ccc(N(c9ccc(N(c%10ccc(-c%11ccc%12c(c%11)C(CCCCCCCC)(CCCCCCCC)c%11ccccc%11-%12)cc%10)c%10cccc(C(=O)O)c%10)cc9)c9cccc(C(=O)O)c9)cc8)ccc6-7)cc5)c5cccc(C(=O)O)c5)cc4)c4cccc(C(=O)O)c4)cc3)cc21
InChIInChI=1S/C151H166N4O8/c1-7-13-19-25-31-41-95-149(96-42-32-26-20-14-8-2)139-61-39-37-59-133(139)135-91-71-113(105-141(135)149)109-63-75-121(76-64-109)152(129-55-47-51-117(101-129)145(156)157)125-83-87-127(88-84-125)154(131-57-49-53-119(103-131)147(160)161)123-79-67-111(68-80-123)115-73-93-137-138-94-74-116(108-144(138)151(143(137)107-115,99-45-35-29-23-17-11-5)100-46-36-30-24-18-12-6)112-69-81-124(82-70-112)155(132-58-50-54-120(104-132)148(162)163)128-89-85-126(86-90-128)153(130-56-48-52-118(102-130)146(158)159)122-77-65-110(66-78-122)114-72-92-136-134-60-38-40-62-140(134)150(142(136)106-114,97-43-33-27-21-15-9-3)98-44-34-28-22-16-10-4/h37-40,47-94,101-108H,7-36,41-46,95-100H2,1-6H3,(H,156,157)(H,158,159)(H,160,161)(H,162,163)
InChIKeyHKECBQIWIOBENR-UHFFFAOYSA-N
MW2165.01 g/mol
LogP44.33
Rot. Bonds62

About 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid

3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid (PubChem CID 101050467) has the molecular formula C151H166N4O8 and a molecular weight of 2165.01 g/mol. Its IUPAC name is 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
PubChem CID101050467
Molecular FormulaC151H166N4O8
Molecular Weight2165.01 g/mol
Exact Mass2163.27
IUPAC Name3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(N(c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(-c8ccc(N(c9ccc(N(c%10ccc(-c%11ccc%12c(c%11)C(CCCCCCCC)(CCCCCCCC)c%11ccccc%11-%12)cc%10)c%10cccc(C(=O)O)c%10)cc9)c9cccc(C(=O)O)c9)cc8)ccc6-7)cc5)c5cccc(C(=O)O)c5)cc4)c4cccc(C(=O)O)c4)cc3)cc21
InChIInChI=1S/C151H166N4O8/c1-7-13-19-25-31-41-95-149(96-42-32-26-20-14-8-2)139-61-39-37-59-133(139)135-91-71-113(105-141(135)149)109-63-75-121(76-64-109)152(129-55-47-51-117(101-129)145(156)157)125-83-87-127(88-84-125)154(131-57-49-53-119(103-131)147(160)161)123-79-67-111(68-80-123)115-73-93-137-138-94-74-116(108-144(138)151(143(137)107-115,99-45-35-29-23-17-11-5)100-46-36-30-24-18-12-6)112-69-81-124(82-70-112)155(132-58-50-54-120(104-132)148(162)163)128-89-85-126(86-90-128)153(130-56-48-52-118(102-130)146(158)159)122-77-65-110(66-78-122)114-72-92-136-134-60-38-40-62-140(134)150(142(136)106-114,97-43-33-27-21-15-9-3)98-44-34-28-22-16-10-4/h37-40,47-94,101-108H,7-36,41-46,95-100H2,1-6H3,(H,156,157)(H,158,159)(H,160,161)(H,162,163)
InChIKeyHKECBQIWIOBENR-UHFFFAOYSA-N
XLogP44.33
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds62
Heavy Atoms163
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002165.01
LogP ≤ 544.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid
CID 139978889
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
CID 101448358
[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
CID 139983913
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid?
The IUPAC name of 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid (CID 101050467) is 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid?
The canonical SMILES for 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(N(c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(-c8ccc(N(c9ccc(N(c%10ccc(-c%11ccc%12c(c%11)C(CCCCCCCC)(CCCCCCCC)c%11ccccc%11-%12)cc%10)c%10cccc(C(=O)O)c%10)cc9)c9cccc(C(=O)O)c9)cc8)ccc6-7)cc5)c5cccc(C(=O)O)c5)cc4)c4cccc(C(=O)O)c4)cc3)cc21.
What is the InChIKey of 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid?
The InChIKey is HKECBQIWIOBENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C151H166N4O8/c1-7-13-19-25-31-41-95-149(96-42-32-26-20-14-8-2)139-61-39-37-59-133(139)135-91-71-113(105-141(135)149)109-63-75-121(76-64-109)152(129-55-47-51-117(101-129)145(156)157)125-83-87-127(88-84-125)154(131-57-49-53-119(103-131)147(160)161)123-79-67-111(68-80-123)115-73-93-137-138-94-74-116(108-144(138)151(143(137)107-115,99-45-35-29-23-17-11-5)100-46-36-30-24-18-12-6)112-69-81-124(82-70-112)155(132-58-50-54-120(104-132)148(162)163)128-89-85-126(86-90-128)153(130-56-48-52-118(102-130)146(158)159)122-77-65-110(66-78-122)114-72-92-136-134-60-38-40-62-140(134)150(142(136)106-114,97-43-33-27-21-15-9-3)98-44-34-28-22-16-10-4/h37-40,47-94,101-108H,7-36,41-46,95-100H2,1-6H3,(H,156,157)(H,158,159)(H,160,161)(H,162,163).
What are the key properties of 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid?
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid has a molecular weight of 2165.01 g/mol, XLogP of 44.33, 62 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid is sourced from PubChem (CID 101050467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).