2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium

C74H94N3O2S2+ — CID 58500594

IUPAC2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5ccc6c(c5)[N+](CCCCCCCC)(CCCCCCCC)c5cc(C)ccc5-6)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C74H94N3O2S2/c1-7-11-15-19-23-27-47-77(48-28-24-20-16-12-8-2)66-51-55(5)37-40-62(66)63-41-39-57(54-67(63)77)68-45-46-70(81-68)65-43-42-64(69-44-38-56(6)80-69)73-74(65)76-72(59-34-32-36-61(53-59)79-50-30-26-22-18-14-10-4)71(75-73)58-33-31-35-60(52-58)78-49-29-25-21-17-13-9-3/h31-46,51-54H,7-30,47-50H2,1-6H3/q+1
InChIKeyBISGFXKYMUVADQ-UHFFFAOYSA-N
MW1121.72 g/mol
LogP23.52
Rot. Bonds35

About 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium

2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium (PubChem CID 58500594) has the molecular formula C74H94N3O2S2+ and a molecular weight of 1121.72 g/mol. Its IUPAC name is 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium.

Molecular Properties

Compound Name2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium
PubChem CID58500594
Molecular FormulaC74H94N3O2S2+
Molecular Weight1121.72 g/mol
Exact Mass1120.68
IUPAC Name2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5ccc6c(c5)[N+](CCCCCCCC)(CCCCCCCC)c5cc(C)ccc5-6)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C74H94N3O2S2/c1-7-11-15-19-23-27-47-77(48-28-24-20-16-12-8-2)66-51-55(5)37-40-62(66)63-41-39-57(54-67(63)77)68-45-46-70(81-68)65-43-42-64(69-44-38-56(6)80-69)73-74(65)76-72(59-34-32-36-61(53-59)79-50-30-26-22-18-14-10-4)71(75-73)58-33-31-35-60(52-58)78-49-29-25-21-17-13-9-3/h31-46,51-54H,7-30,47-50H2,1-6H3/q+1
InChIKeyBISGFXKYMUVADQ-UHFFFAOYSA-N
XLogP23.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.72
LogP ≤ 523.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium with MolForge

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Related Compounds

5,8-Bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis-(3-(hexyloxy)phenyl)quinoxaline
CID 133064385
5,8-Bis(5-bromothiophen-2-yl)-2,3-bis(4-(octyloxy)phenyl)quinoxaline
CID 59718116
6,7-Difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500549
5-[5-(2,5-Difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 59718117
5-[5-(2,5-Difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
CID 59718120
2,3-Bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 59718123
5-(5-Methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline
CID 59718128
5,8-Bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-(hexyloxy)phenyl)quinoxaline
CID 91885153
6,7-Difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
CID 142722003
1-[5-[8-Tert-butyl-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 144482679
6,7-Difluoro-2,3-bis(3-(hexyloxy)phenyl)-5,8-di(thiophen-2-yl)quinoxaline
CID 154704262
17,19-Di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467215

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium?
The IUPAC name of 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium (CID 58500594) is 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium.
What is the SMILES notation for 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium?
The canonical SMILES for 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5ccc6c(c5)[N+](CCCCCCCC)(CCCCCCCC)c5cc(C)ccc5-6)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium?
The InChIKey is BISGFXKYMUVADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H94N3O2S2/c1-7-11-15-19-23-27-47-77(48-28-24-20-16-12-8-2)66-51-55(5)37-40-62(66)63-41-39-57(54-67(63)77)68-45-46-70(81-68)65-43-42-64(69-44-38-56(6)80-69)73-74(65)76-72(59-34-32-36-61(53-59)79-50-30-26-22-18-14-10-4)71(75-73)58-33-31-35-60(52-58)78-49-29-25-21-17-13-9-3/h31-46,51-54H,7-30,47-50H2,1-6H3/q+1.
What are the key properties of 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium?
2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium has a molecular weight of 1121.72 g/mol, XLogP of 23.52, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-9,9-dioctylcarbazol-9-ium is sourced from PubChem (CID 58500594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).