4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C39H35NS6 — CID 102298178

IUPAC4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCc1ccc(-n2c3c(-c4cc(C)sc4C)c(-c4cc(C)sc4C)sc3c3sc(-c4cc(C)sc4C)c(-c4cc(C)sc4C)c32)cc1
InChIInChI=1S/C39H35NS6/c1-18-10-12-27(13-11-18)40-34-32(28-14-19(2)41-23(28)6)36(30-16-21(4)43-25(30)8)45-38(34)39-35(40)33(29-15-20(3)42-24(29)7)37(46-39)31-17-22(5)44-26(31)9/h10-17H,1-9H3
InChIKeyIOFGRBFZEUGCBW-UHFFFAOYSA-N
MW710.12 g/mol
LogP14.60
Rot. Bonds5

About 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 102298178) has the molecular formula C39H35NS6 and a molecular weight of 710.12 g/mol. Its IUPAC name is 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID102298178
Molecular FormulaC39H35NS6
Molecular Weight710.12 g/mol
Exact Mass709.11
IUPAC Name4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCc1ccc(-n2c3c(-c4cc(C)sc4C)c(-c4cc(C)sc4C)sc3c3sc(-c4cc(C)sc4C)c(-c4cc(C)sc4C)c32)cc1
InChIInChI=1S/C39H35NS6/c1-18-10-12-27(13-11-18)40-34-32(28-14-19(2)41-23(28)6)36(30-16-21(4)43-25(30)8)45-38(34)39-35(40)33(29-15-20(3)42-24(29)7)37(46-39)31-17-22(5)44-26(31)9/h10-17H,1-9H3
InChIKeyIOFGRBFZEUGCBW-UHFFFAOYSA-N
XLogP14.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.12
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713191
2,2-Difluoro-14-phenyl-6,10,18,22-tetrathia-3-aza-1-azonia-2-boranuidaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(24),4(11),5(9),7,12,14,16,19(23),20-nonaene
CID 177642376
11-(4-Hexylphenyl)-9,19-dithia-11-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 44224950
4-(2-Ethylhexyl)-2,6-bis(trimethylstannyl)-4h-dithieno[3,2-b:2',3'-d]pyrrole
CID 90354380
7-(5,9-Diethyltridecan-7-yl)-4-methyl-10-[5-[5-[2,3,5,6-tetrafluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 57857245
8,22-Difluoro-17-(4-methylphenyl)-3,11,14,25,28-pentathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
CID 58339893
(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 88557058
(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile
CID 88557071
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 90357203
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 124002747
3-Hexyl-16-methyl-7,20-bis(2,3,4,5,6-pentafluorophenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene
CID 164021938
2,2-Difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
CID 169306731

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 102298178) is 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is Cc1ccc(-n2c3c(-c4cc(C)sc4C)c(-c4cc(C)sc4C)sc3c3sc(-c4cc(C)sc4C)c(-c4cc(C)sc4C)c32)cc1.
What is the InChIKey of 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is IOFGRBFZEUGCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NS6/c1-18-10-12-27(13-11-18)40-34-32(28-14-19(2)41-23(28)6)36(30-16-21(4)43-25(30)8)45-38(34)39-35(40)33(29-15-20(3)42-24(29)7)37(46-39)31-17-22(5)44-26(31)9/h10-17H,1-9H3.
What are the key properties of 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 710.12 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 102298178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).