4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

C63H73N3OS3 — CID 122365492

IUPAC4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cc(-c2ccccc2)cc2c1c1ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C63H73N3OS3/c1-4-7-10-13-16-25-32-50(33-26-17-14-11-8-5-2)66-54-43-48(34-35-51(54)61-55(66)44-49(46-28-21-19-22-29-46)45-56(61)67-42-27-18-15-12-9-6-3)58-39-41-60(69-58)53-37-36-52(62-63(53)65-70-64-62)59-40-38-57(68-59)47-30-23-20-24-31-47/h19-24,28-31,34-41,43-45,50H,4-18,25-27,32-33,42H2,1-3H3
InChIKeyNHQBFNZGHNFZAA-UHFFFAOYSA-N
MW984.50 g/mol
LogP21.04
Rot. Bonds28

About 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 122365492) has the molecular formula C63H73N3OS3 and a molecular weight of 984.50 g/mol. Its IUPAC name is 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID122365492
Molecular FormulaC63H73N3OS3
Molecular Weight984.50 g/mol
Exact Mass983.49
IUPAC Name4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cc(-c2ccccc2)cc2c1c1ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C63H73N3OS3/c1-4-7-10-13-16-25-32-50(33-26-17-14-11-8-5-2)66-54-43-48(34-35-51(54)61-55(66)44-49(46-28-21-19-22-29-46)45-56(61)67-42-27-18-15-12-9-6-3)58-39-41-60(69-58)53-37-36-52(62-63(53)65-70-64-62)59-40-38-57(68-59)47-30-23-20-24-31-47/h19-24,28-31,34-41,43-45,50H,4-18,25-27,32-33,42H2,1-3H3
InChIKeyNHQBFNZGHNFZAA-UHFFFAOYSA-N
XLogP21.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.50
LogP ≤ 521.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217084
4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
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2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
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4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
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4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122394214
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 131972390
7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163823322
2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 88853511
2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile
CID 131972535
7-[5-[5-(5-butylthiophen-2-yl)-1-methylpyrrol-2-yl]thiophen-2-yl]-4-[5-[1-methyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163721558

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 122365492) is 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCOc1cc(-c2ccccc2)cc2c1c1ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is NHQBFNZGHNFZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73N3OS3/c1-4-7-10-13-16-25-32-50(33-26-17-14-11-8-5-2)66-54-43-48(34-35-51(54)61-55(66)44-49(46-28-21-19-22-29-46)45-56(61)67-42-27-18-15-12-9-6-3)58-39-41-60(69-58)53-37-36-52(62-63(53)65-70-64-62)59-40-38-57(68-59)47-30-23-20-24-31-47/h19-24,28-31,34-41,43-45,50H,4-18,25-27,32-33,42H2,1-3H3.
What are the key properties of 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 984.50 g/mol, XLogP of 21.04, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122365492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).