2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid

C86H92N2O2S5 — CID 123884805

IUPAC2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(-c4sc(C=Cc5nc6ccc(C(=O)O)cc6s5)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C86H92N2O2S5/c1-9-13-17-21-29-57-49-65(44-48-79-87-74-47-39-61(84(89)90)53-75(74)92-79)91-81(57)76-51-59(31-23-19-15-11-3)83(94-76)78-52-60(32-24-20-16-12-4)82(95-78)77-50-58(30-22-18-14-10-2)80(93-77)56-37-40-62(41-38-56)88(63-43-46-72-69(54-63)67-34-26-28-36-71(67)85(72,5)6)64-42-45-68-66-33-25-27-35-70(66)86(7,8)73(68)55-64/h25-28,33-55H,9-24,29-32H2,1-8H3,(H,89,90)
InChIKeyUFLLODCNMKBTOW-UHFFFAOYSA-N
MW1346.03 g/mol
LogP27.65
Rot. Bonds30

About 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid

2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 123884805) has the molecular formula C86H92N2O2S5 and a molecular weight of 1346.03 g/mol. Its IUPAC name is 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID123884805
Molecular FormulaC86H92N2O2S5
Molecular Weight1346.03 g/mol
Exact Mass1344.58
IUPAC Name2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(-c4sc(C=Cc5nc6ccc(C(=O)O)cc6s5)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C86H92N2O2S5/c1-9-13-17-21-29-57-49-65(44-48-79-87-74-47-39-61(84(89)90)53-75(74)92-79)91-81(57)76-51-59(31-23-19-15-11-3)83(94-76)78-52-60(32-24-20-16-12-4)82(95-78)77-50-58(30-22-18-14-10-2)80(93-77)56-37-40-62(41-38-56)88(63-43-46-72-69(54-63)67-34-26-28-36-71(67)85(72,5)6)64-42-45-68-66-33-25-27-35-70(66)86(7,8)73(68)55-64/h25-28,33-55H,9-24,29-32H2,1-8H3,(H,89,90)
InChIKeyUFLLODCNMKBTOW-UHFFFAOYSA-N
XLogP27.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.03
LogP ≤ 527.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

5-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-3-hexylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-hexylthiophene-2-carbaldehyde
CID 141341869
N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 58232982
(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid
CID 88554095
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid
CID 139978835
N-[4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-methylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-3-methylanilino]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 155761610
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613487
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
5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexyl-2H-thiophene-5-carbaldehyde
CID 87271681
N,4-bis(9,9-dimethylfluoren-2-yl)-N,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-amine
CID 171727139
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
CID 139978978

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid (CID 123884805) is 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid is CCCCCCc1cc(-c2sc(-c3sc(-c4sc(C=Cc5nc6ccc(C(=O)O)cc6s5)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UFLLODCNMKBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H92N2O2S5/c1-9-13-17-21-29-57-49-65(44-48-79-87-74-47-39-61(84(89)90)53-75(74)92-79)91-81(57)76-51-59(31-23-19-15-11-3)83(94-76)78-52-60(32-24-20-16-12-4)82(95-78)77-50-58(30-22-18-14-10-2)80(93-77)56-37-40-62(41-38-56)88(63-43-46-72-69(54-63)67-34-26-28-36-71(67)85(72,5)6)64-42-45-68-66-33-25-27-35-70(66)86(7,8)73(68)55-64/h25-28,33-55H,9-24,29-32H2,1-8H3,(H,89,90).
What are the key properties of 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid?
2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 1346.03 g/mol, XLogP of 27.65, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 123884805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).