4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole

C71H58N8S2 — CID 89456212

IUPAC4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4nn(-c5ccncc5)nc34)ccc2-c2ccc(-c3ccc(-c4cccc5sc6ccccc6c45)c4nn(-c5ccncc5)nc34)cc21
InChIInChI=1S/C71H58N8S2/c1-3-5-7-13-37-71(38-14-8-6-4-2)59-43-45(49-29-31-55(69-67(49)74-78(76-69)47-33-39-72-40-34-47)53-19-15-23-63-65(53)57-17-9-11-21-61(57)80-63)25-27-51(59)52-28-26-46(44-60(52)71)50-30-32-56(70-68(50)75-79(77-70)48-35-41-73-42-36-48)54-20-16-24-64-66(54)58-18-10-12-22-62(58)81-64/h9-12,15-36,39-44H,3-8,13-14,37-38H2,1-2H3
InChIKeyJLXDTTMJLOCTGV-UHFFFAOYSA-N
MW1087.43 g/mol
LogP19.56
Rot. Bonds16

About 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole

4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole (PubChem CID 89456212) has the molecular formula C71H58N8S2 and a molecular weight of 1087.43 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole
PubChem CID89456212
Molecular FormulaC71H58N8S2
Molecular Weight1087.43 g/mol
Exact Mass1086.42
IUPAC Name4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4nn(-c5ccncc5)nc34)ccc2-c2ccc(-c3ccc(-c4cccc5sc6ccccc6c45)c4nn(-c5ccncc5)nc34)cc21
InChIInChI=1S/C71H58N8S2/c1-3-5-7-13-37-71(38-14-8-6-4-2)59-43-45(49-29-31-55(69-67(49)74-78(76-69)47-33-39-72-40-34-47)53-19-15-23-63-65(53)57-17-9-11-21-61(57)80-63)25-27-51(59)52-28-26-46(44-60(52)71)50-30-32-56(70-68(50)75-79(77-70)48-35-41-73-42-36-48)54-20-16-24-64-66(54)58-18-10-12-22-62(58)81-64/h9-12,15-36,39-44H,3-8,13-14,37-38H2,1-2H3
InChIKeyJLXDTTMJLOCTGV-UHFFFAOYSA-N
XLogP19.56
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.43
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole?
The IUPAC name of 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole (CID 89456212) is 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole.
What is the SMILES notation for 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole?
The canonical SMILES for 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4cccc5sc6ccccc6c45)c4nn(-c5ccncc5)nc34)ccc2-c2ccc(-c3ccc(-c4cccc5sc6ccccc6c45)c4nn(-c5ccncc5)nc34)cc21.
What is the InChIKey of 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole?
The InChIKey is JLXDTTMJLOCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58N8S2/c1-3-5-7-13-37-71(38-14-8-6-4-2)59-43-45(49-29-31-55(69-67(49)74-78(76-69)47-33-39-72-40-34-47)53-19-15-23-63-65(53)57-17-9-11-21-61(57)80-63)25-27-51(59)52-28-26-46(44-60(52)71)50-30-32-56(70-68(50)75-79(77-70)48-35-41-73-42-36-48)54-20-16-24-64-66(54)58-18-10-12-22-62(58)81-64/h9-12,15-36,39-44H,3-8,13-14,37-38H2,1-2H3.
What are the key properties of 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole?
4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole has a molecular weight of 1087.43 g/mol, XLogP of 19.56, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-1-yl-7-[7-(7-dibenzothiophen-1-yl-2-pyridin-4-ylbenzotriazol-4-yl)-9,9-dihexylfluoren-2-yl]-2-pyridin-4-ylbenzotriazole is sourced from PubChem (CID 89456212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).