3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline

C104H75F3N6S6 — CID 159546363

IUPAC3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline
SMILESCc1cc2c(C)c3sc(-c4ccc(C)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3c(C)c2s1.Cc1cc2c(C)c3sc(-c4ccc(C)c5nc6c7ccccc7c7ccccc7c6nc45)cc3c(C)c2s1.Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1c1nc3c(-c4cc5c(C)c6sc(C)cc6c(C)c5s4)ccc(C)c3nc21
InChIInChI=1S/C36H25F3N2S2.C34H24N2S2.C34H26N2S2/c1-16-6-9-22-27(12-16)28-14-21(36(37,38)39)8-11-23(28)32-31(22)40-30-17(2)7-10-24(33(30)41-32)29-15-26-20(5)34-25(13-18(3)42-34)19(4)35(26)43-29;1-17-13-14-25(28-16-27-20(4)33-26(15-18(2)37-33)19(3)34(27)38-28)32-29(17)35-30-23-11-7-5-9-21(23)22-10-6-8-12-24(22)31(30)36-32;1-19-15-16-25(28-18-27-22(4)33-26(17-20(2)37-33)21(3)34(27)38-28)32-29(19)35-30(23-11-7-5-8-12-23)31(36-32)24-13-9-6-10-14-24/h6-15H,1-5H3;5-16H,1-4H3;5-18H,1-4H3
InChIKeyMEVNGZGUVILJCI-UHFFFAOYSA-N
MW1658.18 g/mol
LogP32.46
Rot. Bonds5

About 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline

3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 159546363) has the molecular formula C104H75F3N6S6 and a molecular weight of 1658.18 g/mol. Its IUPAC name is 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline
PubChem CID159546363
Molecular FormulaC104H75F3N6S6
Molecular Weight1658.18 g/mol
Exact Mass1656.43
IUPAC Name3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline
SMILESCc1cc2c(C)c3sc(-c4ccc(C)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3c(C)c2s1.Cc1cc2c(C)c3sc(-c4ccc(C)c5nc6c7ccccc7c7ccccc7c6nc45)cc3c(C)c2s1.Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1c1nc3c(-c4cc5c(C)c6sc(C)cc6c(C)c5s4)ccc(C)c3nc21
InChIInChI=1S/C36H25F3N2S2.C34H24N2S2.C34H26N2S2/c1-16-6-9-22-27(12-16)28-14-21(36(37,38)39)8-11-23(28)32-31(22)40-30-17(2)7-10-24(33(30)41-32)29-15-26-20(5)34-25(13-18(3)42-34)19(4)35(26)43-29;1-17-13-14-25(28-16-27-20(4)33-26(15-18(2)37-33)19(3)34(27)38-28)32-29(17)35-30-23-11-7-5-9-21(23)22-10-6-8-12-24(22)31(30)36-32;1-19-15-16-25(28-18-27-22(4)33-26(17-20(2)37-33)21(3)34(27)38-28)32-29(19)35-30(23-11-7-5-8-12-23)31(36-32)24-13-9-6-10-14-24/h6-15H,1-5H3;5-16H,1-4H3;5-18H,1-4H3
InChIKeyMEVNGZGUVILJCI-UHFFFAOYSA-N
XLogP32.46
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.18
LogP ≤ 532.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline with MolForge

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Related Compounds

7-Methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
CID 58500504
5-[5-(7-Methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline
CID 88981098
3,13-Dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline
CID 89831191
10-[2-[2,3-Diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxalin-5-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]-3,13-dimethyl-6-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
CID 89831196
16,17-Difluoro-13,20-dimethyl-3,10-dithia-15,18-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene
CID 117708804
CID 122579552
CID 122579552
CID 122579559
CID 122579559
2-[4,8-Bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-1,3,4,6,8,9-hexafluoro-7-methylphenazine
CID 124096553
2-[5-[4,8-Bis[4-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,3,4,6,8,9-hexafluorophenazine
CID 124096554
3-[4,8-Bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-1,6-difluoro-8-methylphenazine
CID 124096556
13,20-Ditert-butyl-16,17-difluoro-3,10-dithia-15,18-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,4,6,8,11,13,15,17,19-nonaene
CID 145599065
16,17-Difluoro-13,20-di(propan-2-yl)-3,10-dithia-15,18-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,4,6,8,11,13,15,17,19-nonaene
CID 145599066

Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline (CID 159546363) is 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline is Cc1cc2c(C)c3sc(-c4ccc(C)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3c(C)c2s1.Cc1cc2c(C)c3sc(-c4ccc(C)c5nc6c7ccccc7c7ccccc7c6nc45)cc3c(C)c2s1.Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1c1nc3c(-c4cc5c(C)c6sc(C)cc6c(C)c5s4)ccc(C)c3nc21.
What is the InChIKey of 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is MEVNGZGUVILJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F3N2S2.C34H24N2S2.C34H26N2S2/c1-16-6-9-22-27(12-16)28-14-21(36(37,38)39)8-11-23(28)32-31(22)40-30-17(2)7-10-24(33(30)41-32)29-15-26-20(5)34-25(13-18(3)42-34)19(4)35(26)43-29;1-17-13-14-25(28-16-27-20(4)33-26(15-18(2)37-33)19(3)34(27)38-28)32-29(17)35-30-23-11-7-5-9-21(23)22-10-6-8-12-24(22)31(30)36-32;1-19-15-16-25(28-18-27-22(4)33-26(17-20(2)37-33)21(3)34(27)38-28)32-29(19)35-30(23-11-7-5-8-12-23)31(36-32)24-13-9-6-10-14-24/h6-15H,1-5H3;5-16H,1-4H3;5-18H,1-4H3.
What are the key properties of 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline?
3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 1658.18 g/mol, XLogP of 32.46, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 159546363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).