7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine

C112H134N6S3 — CID 139250062

IUPAC7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(-c4c5nsnc5c(-c5cc(CCCCCC)c(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(N(c8ccccc8)c8ccccc8)ccc6-7)s5)c5nc(C)c(C)nc45)cc3CCCCCC)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C112H134N6S3/c1-9-15-21-27-31-49-71-111(72-50-32-28-22-16-10-2)97-75-85(63-67-93(97)95-69-65-91(79-99(95)111)117(87-55-41-35-42-56-87)88-57-43-36-44-58-88)109-83(53-39-25-19-13-5)77-101(119-109)103-105-106(114-82(8)81(7)113-105)104(108-107(103)115-121-116-108)102-78-84(54-40-26-20-14-6)110(120-102)86-64-68-94-96-70-66-92(118(89-59-45-37-46-60-89)90-61-47-38-48-62-90)80-100(96)112(98(94)76-86,73-51-33-29-23-17-11-3)74-52-34-30-24-18-12-4/h35-38,41-48,55-70,75-80H,9-34,39-40,49-54,71-74H2,1-8H3
InChIKeyAGWDSQVDBAQVAO-UHFFFAOYSA-N
MW1660.55 g/mol
LogP35.76
Rot. Bonds48

About 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine

7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine (PubChem CID 139250062) has the molecular formula C112H134N6S3 and a molecular weight of 1660.55 g/mol. Its IUPAC name is 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine.

Molecular Properties

Compound Name7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine
PubChem CID139250062
Molecular FormulaC112H134N6S3
Molecular Weight1660.55 g/mol
Exact Mass1658.98
IUPAC Name7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(-c4c5nsnc5c(-c5cc(CCCCCC)c(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(N(c8ccccc8)c8ccccc8)ccc6-7)s5)c5nc(C)c(C)nc45)cc3CCCCCC)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C112H134N6S3/c1-9-15-21-27-31-49-71-111(72-50-32-28-22-16-10-2)97-75-85(63-67-93(97)95-69-65-91(79-99(95)111)117(87-55-41-35-42-56-87)88-57-43-36-44-58-88)109-83(53-39-25-19-13-5)77-101(119-109)103-105-106(114-82(8)81(7)113-105)104(108-107(103)115-121-116-108)102-78-84(54-40-26-20-14-6)110(120-102)86-64-68-94-96-70-66-92(118(89-59-45-37-46-60-89)90-61-47-38-48-62-90)80-100(96)112(98(94)76-86,73-51-33-29-23-17-11-3)74-52-34-30-24-18-12-4/h35-38,41-48,55-70,75-80H,9-34,39-40,49-54,71-74H2,1-8H3
InChIKeyAGWDSQVDBAQVAO-UHFFFAOYSA-N
XLogP35.76
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001660.55
LogP ≤ 535.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine?
The IUPAC name of 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine (CID 139250062) is 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine.
What is the SMILES notation for 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine?
The canonical SMILES for 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(-c4c5nsnc5c(-c5cc(CCCCCC)c(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(N(c8ccccc8)c8ccccc8)ccc6-7)s5)c5nc(C)c(C)nc45)cc3CCCCCC)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine?
The InChIKey is AGWDSQVDBAQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H134N6S3/c1-9-15-21-27-31-49-71-111(72-50-32-28-22-16-10-2)97-75-85(63-67-93(97)95-69-65-91(79-99(95)111)117(87-55-41-35-42-56-87)88-57-43-36-44-58-88)109-83(53-39-25-19-13-5)77-101(119-109)103-105-106(114-82(8)81(7)113-105)104(108-107(103)115-121-116-108)102-78-84(54-40-26-20-14-6)110(120-102)86-64-68-94-96-70-66-92(118(89-59-45-37-46-60-89)90-61-47-38-48-62-90)80-100(96)112(98(94)76-86,73-51-33-29-23-17-11-3)74-52-34-30-24-18-12-4/h35-38,41-48,55-70,75-80H,9-34,39-40,49-54,71-74H2,1-8H3.
What are the key properties of 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine?
7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine has a molecular weight of 1660.55 g/mol, XLogP of 35.76, 48 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine is sourced from PubChem (CID 139250062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).