8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline

C63H58F2N2OS6 — CID 158525041

IUPAC8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C(C)C)s4)c(F)c(F)c(-c4ccc(-c5cc6c(-c7ccc(C)s7)c7sc(C(C)C)cc7c(-c7ccc(C)s7)c6s5)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C63H58F2N2OS6/c1-9-10-11-12-13-14-29-68-41-20-16-19-40(31-41)59-58(39-18-15-17-36(6)30-39)66-61-55(57(65)56(64)54(60(61)67-59)48-27-25-44(71-48)34(2)3)49-28-26-45(72-49)51-33-43-53(47-24-22-38(8)70-47)62-42(32-50(73-62)35(4)5)52(63(43)74-51)46-23-21-37(7)69-46/h15-28,30-35H,9-14,29H2,1-8H3
InChIKeyKHIVGTJAMWUQFG-UHFFFAOYSA-N
MW1089.57 g/mol
LogP22.16
Rot. Bonds17

About 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline

8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline (PubChem CID 158525041) has the molecular formula C63H58F2N2OS6 and a molecular weight of 1089.57 g/mol. Its IUPAC name is 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline
PubChem CID158525041
Molecular FormulaC63H58F2N2OS6
Molecular Weight1089.57 g/mol
Exact Mass1088.28
IUPAC Name8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C(C)C)s4)c(F)c(F)c(-c4ccc(-c5cc6c(-c7ccc(C)s7)c7sc(C(C)C)cc7c(-c7ccc(C)s7)c6s5)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C63H58F2N2OS6/c1-9-10-11-12-13-14-29-68-41-20-16-19-40(31-41)59-58(39-18-15-17-36(6)30-39)66-61-55(57(65)56(64)54(60(61)67-59)48-27-25-44(71-48)34(2)3)49-28-26-45(72-49)51-33-43-53(47-24-22-38(8)70-47)62-42(32-50(73-62)35(4)5)52(63(43)74-51)46-23-21-37(7)69-46/h15-28,30-35H,9-14,29H2,1-8H3
InChIKeyKHIVGTJAMWUQFG-UHFFFAOYSA-N
XLogP22.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.57
LogP ≤ 522.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline 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
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
12-[4,8-Bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-3,8-bis(4-methylphenyl)-2,9-bis[4-(trifluoromethyl)phenyl]quinoxalino[6,5-f]quinoxaline
CID 117673297
9-[5-[4,8-Bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-dibutoxyphosphorylethyl)thiophen-2-yl]-14-[4-(2-dibutoxyphosphorylethyl)-5-methylthiophen-2-yl]-11,12-difluorophenanthro[9,10-g]quinoxaline
CID 117709030
6,7-Difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
CID 142722003
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 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline?
The IUPAC name of 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline (CID 158525041) is 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline?
The canonical SMILES for 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C(C)C)s4)c(F)c(F)c(-c4ccc(-c5cc6c(-c7ccc(C)s7)c7sc(C(C)C)cc7c(-c7ccc(C)s7)c6s5)s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline?
The InChIKey is KHIVGTJAMWUQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58F2N2OS6/c1-9-10-11-12-13-14-29-68-41-20-16-19-40(31-41)59-58(39-18-15-17-36(6)30-39)66-61-55(57(65)56(64)54(60(61)67-59)48-27-25-44(71-48)34(2)3)49-28-26-45(72-49)51-33-43-53(47-24-22-38(8)70-47)62-42(32-50(73-62)35(4)5)52(63(43)74-51)46-23-21-37(7)69-46/h15-28,30-35H,9-14,29H2,1-8H3.
What are the key properties of 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline?
8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline has a molecular weight of 1089.57 g/mol, XLogP of 22.16, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4,8-bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 158525041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).