9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole

C55H59N3S2 — CID 89447975

IUPAC9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccc6c7ccccc7n(C)c6c5)c(-c5ccccc5)nc34)sc2c2sc(C)cc12
InChIInChI=1S/C55H59N3S2/c1-6-8-10-12-14-19-25-40-41(26-20-15-13-11-9-7-2)46-35-49(60-55(46)54-45(40)33-37(4)59-54)44-31-29-36(3)50-53(44)57-51(38-23-17-16-18-24-38)52(56-50)39-30-32-43-42-27-21-22-28-47(42)58(5)48(43)34-39/h16-18,21-24,27-35H,6-15,19-20,25-26H2,1-5H3
InChIKeyBMAQMDSVZXZEDS-UHFFFAOYSA-N
MW826.23 g/mol
LogP17.13
Rot. Bonds17

About 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole

9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole (PubChem CID 89447975) has the molecular formula C55H59N3S2 and a molecular weight of 826.23 g/mol. Its IUPAC name is 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole.

Molecular Properties

Compound Name9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole
PubChem CID89447975
Molecular FormulaC55H59N3S2
Molecular Weight826.23 g/mol
Exact Mass825.42
IUPAC Name9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccc6c7ccccc7n(C)c6c5)c(-c5ccccc5)nc34)sc2c2sc(C)cc12
InChIInChI=1S/C55H59N3S2/c1-6-8-10-12-14-19-25-40-41(26-20-15-13-11-9-7-2)46-35-49(60-55(46)54-45(40)33-37(4)59-54)44-31-29-36(3)50-53(44)57-51(38-23-17-16-18-24-38)52(56-50)39-30-32-43-42-27-21-22-28-47(42)58(5)48(43)34-39/h16-18,21-24,27-35H,6-15,19-20,25-26H2,1-5H3
InChIKeyBMAQMDSVZXZEDS-UHFFFAOYSA-N
XLogP17.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.23
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline
CID 89447962
4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 89432281
bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;5,8-bis(5-bromo-4-dodecylthiophen-2-yl)-2,3-diphenylquinoxaline;(4,5-dioctyl-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane;5-[4-dodecyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)thiophen-2-yl]-8-(4-dodecyl-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 158699208
CID 163999637
CID 163999637
4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
CID 68615842
2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500615
5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline
CID 144638279
1-methyl-3-pentyl-2-phenylindole
CID 102287854
5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500612
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500651
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500715
5-methyl-3-octylpyrido[4,3-b]indole
CID 11426410

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole?
The IUPAC name of 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole (CID 89447975) is 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole.
What is the SMILES notation for 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole?
The canonical SMILES for 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole is CCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccc6c7ccccc7n(C)c6c5)c(-c5ccccc5)nc34)sc2c2sc(C)cc12.
What is the InChIKey of 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole?
The InChIKey is BMAQMDSVZXZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59N3S2/c1-6-8-10-12-14-19-25-40-41(26-20-15-13-11-9-7-2)46-35-49(60-55(46)54-45(40)33-37(4)59-54)44-31-29-36(3)50-53(44)57-51(38-23-17-16-18-24-38)52(56-50)39-30-32-43-42-27-21-22-28-47(42)58(5)48(43)34-39/h16-18,21-24,27-35H,6-15,19-20,25-26H2,1-5H3.
What are the key properties of 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole?
9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole has a molecular weight of 826.23 g/mol, XLogP of 17.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole is sourced from PubChem (CID 89447975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).