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

C63H61N3OS3 — CID 141341869

IUPAC5-[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
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2CCCCCC)c2nsnc12
InChIInChI=1S/C63H61N3OS3/c1-7-9-11-13-19-41-35-46(39-67)68-60(41)51-33-34-52(59-58(51)64-70-65-59)61-42(20-14-12-10-8-2)36-57(69-61)40-25-27-43(28-26-40)66(44-29-31-49-47-21-15-17-23-53(47)62(3,4)55(49)37-44)45-30-32-50-48-22-16-18-24-54(48)63(5,6)56(50)38-45/h15-18,21-39H,7-14,19-20H2,1-6H3
InChIKeyUGVPMOVYCNPPCH-UHFFFAOYSA-N
MW972.40 g/mol
LogP18.96
Rot. Bonds17

About 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

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 (PubChem CID 141341869) has the molecular formula C63H61N3OS3 and a molecular weight of 972.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID141341869
Molecular FormulaC63H61N3OS3
Molecular Weight972.40 g/mol
Exact Mass971.40
IUPAC Name5-[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
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2CCCCCC)c2nsnc12
InChIInChI=1S/C63H61N3OS3/c1-7-9-11-13-19-41-35-46(39-67)68-60(41)51-33-34-52(59-58(51)64-70-65-59)61-42(20-14-12-10-8-2)36-57(69-61)40-25-27-43(28-26-40)66(44-29-31-49-47-21-15-17-23-53(47)62(3,4)55(49)37-44)45-30-32-50-48-22-16-18-24-54(48)63(5,6)56(50)38-45/h15-18,21-39H,7-14,19-20H2,1-6H3
InChIKeyUGVPMOVYCNPPCH-UHFFFAOYSA-N
XLogP18.96
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.40
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde
CID 155676441
N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 58232982
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
N-[4-[5-[5-[5-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139939126
(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
CID 102328070
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-[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
(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
4-[bis(9,9-dimethylfluoren-2-yl)amino]benzaldehyde
CID 58098593
N-[4-[4-(N-[3-ethyl-4-(2-ethylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156525007
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
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2CCCCCC)c2nsnc12.
What is the InChIKey of 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?
The InChIKey is UGVPMOVYCNPPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61N3OS3/c1-7-9-11-13-19-41-35-46(39-67)68-60(41)51-33-34-52(59-58(51)64-70-65-59)61-42(20-14-12-10-8-2)36-57(69-61)40-25-27-43(28-26-40)66(44-29-31-49-47-21-15-17-23-53(47)62(3,4)55(49)37-44)45-30-32-50-48-22-16-18-24-54(48)63(5,6)56(50)38-45/h15-18,21-39H,7-14,19-20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 972.40 g/mol, XLogP of 18.96, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141341869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).