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

C53H51NO3S2 — CID 87271681

IUPAC5-[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
SMILESCCCCCCC1=CCSC1(C=O)c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2
InChIInChI=1S/C53H51NO3S2/c1-6-7-8-9-14-35-27-30-58-53(35,33-55)50-48-47(56-28-29-57-48)49(59-50)34-19-21-36(22-20-34)54(37-23-25-41-39-15-10-12-17-43(39)51(2,3)45(41)31-37)38-24-26-42-40-16-11-13-18-44(40)52(4,5)46(42)32-38/h10-13,15-27,31-33H,6-9,14,28-30H2,1-5H3
InChIKeyRLHUKBHQYQEFIN-UHFFFAOYSA-N
MW814.13 g/mol
LogP14.31
Rot. Bonds11

About 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

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 (PubChem CID 87271681) has the molecular formula C53H51NO3S2 and a molecular weight of 814.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID87271681
Molecular FormulaC53H51NO3S2
Molecular Weight814.13 g/mol
Exact Mass813.33
IUPAC Name5-[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
SMILESCCCCCCC1=CCSC1(C=O)c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2
InChIInChI=1S/C53H51NO3S2/c1-6-7-8-9-14-35-27-30-58-53(35,33-55)50-48-47(56-28-29-57-48)49(59-50)34-19-21-36(22-20-34)54(37-23-25-41-39-15-10-12-17-43(39)51(2,3)45(41)31-37)38-24-26-42-40-16-11-13-18-44(40)52(4,5)46(42)32-38/h10-13,15-27,31-33H,6-9,14,28-30H2,1-5H3
InChIKeyRLHUKBHQYQEFIN-UHFFFAOYSA-N
XLogP14.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.13
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 58232982
9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]fluorene-2,7-diamine
CID 90057824
(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 158034721
9,9-diphenyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine;9,9-diphenyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;N-(2,4-diphenylphenyl)-9,9-dimethyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]fluoren-2-amine
CID 157208822
2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 90057855
CID 161281574
CID 161281574
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-[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
[2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate
CID 76687783
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
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1=CCSC1(C=O)c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2.
What is the InChIKey of 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?
The InChIKey is RLHUKBHQYQEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51NO3S2/c1-6-7-8-9-14-35-27-30-58-53(35,33-55)50-48-47(56-28-29-57-48)49(59-50)34-19-21-36(22-20-34)54(37-23-25-41-39-15-10-12-17-43(39)51(2,3)45(41)31-37)38-24-26-42-40-16-11-13-18-44(40)52(4,5)46(42)32-38/h10-13,15-27,31-33H,6-9,14,28-30H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 814.13 g/mol, XLogP of 14.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87271681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).