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

C39H35NOS6 — CID 102298180

IUPAC4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCOc1ccc(-n2c3c(-c4cc(C)sc4C)c(-c4cc(C)sc4C)sc3c3sc(-c4cc(C)sc4C)c(-c4cc(C)sc4C)c32)cc1
InChIInChI=1S/C39H35NOS6/c1-18-14-28(22(5)42-18)32-34-38(46-36(32)30-16-20(3)44-24(30)7)39-35(40(34)26-10-12-27(41-9)13-11-26)33(29-15-19(2)43-23(29)6)37(47-39)31-17-21(4)45-25(31)8/h10-17H,1-9H3
InChIKeyPXBWYARBJVKYMY-UHFFFAOYSA-N
MW726.12 g/mol
LogP14.30
Rot. Bonds6

About 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-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-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 102298180) has the molecular formula C39H35NOS6 and a molecular weight of 726.12 g/mol. Its IUPAC name is 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-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-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID102298180
Molecular FormulaC39H35NOS6
Molecular Weight726.12 g/mol
Exact Mass725.10
IUPAC Name4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCOc1ccc(-n2c3c(-c4cc(C)sc4C)c(-c4cc(C)sc4C)sc3c3sc(-c4cc(C)sc4C)c(-c4cc(C)sc4C)c32)cc1
InChIInChI=1S/C39H35NOS6/c1-18-14-28(22(5)42-18)32-34-38(46-36(32)30-16-20(3)44-24(30)7)39-35(40(34)26-10-12-27(41-9)13-11-26)33(29-15-19(2)43-23(29)6)37(47-39)31-17-21(4)45-25(31)8/h10-17H,1-9H3
InChIKeyPXBWYARBJVKYMY-UHFFFAOYSA-N
XLogP14.30
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.12
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
CID 118713195
2-[[5-[7-Tert-butyl-10-(4-methoxyphenyl)-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 118713194
1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 178132393
10H-10-(4-Methoxyphenyl)-benzo[4,5]thieno[3,2-b]indole
CID 71481552
7-(4-tert-butylphenyl)-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90890940
7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90966685
N,N'-di(p-anisyl)bis(thienopyrrolo)thiophene
CID 101583428
(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
CID 67962210
4-(7,20-Dimethyl-3,6,10,13,16,19,26-heptathia-23-azaoctacyclo[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-nonaen-23-yl)phenol
CID 68298429
7,20-Dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene
CID 123144344
4-[3-(Dodecoxymethyl)-5-(4-ethyl-5-methylthiophen-2-yl)thiophen-2-yl]-7-dodecyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132269476

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-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-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 102298180) is 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is COc1ccc(-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-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is PXBWYARBJVKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NOS6/c1-18-14-28(22(5)42-18)32-34-38(46-36(32)30-16-20(3)44-24(30)7)39-35(40(34)26-10-12-27(41-9)13-11-26)33(29-15-19(2)43-23(29)6)37(47-39)31-17-21(4)45-25(31)8/h10-17H,1-9H3.
What are the key properties of 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-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-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 726.12 g/mol, XLogP of 14.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 102298180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).