tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C52H39N7S4 — CID 159085667

IUPACtris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCc1cccs1.Cc1cccs1.Cc1cccs1.c1csc(-c2cccc3c4[nH]c(c23)/N=C2\N=C(/N=C3\C/C(=N\C5=N/C(=N\4)c4ccccc45)c4ccccc43)c3ccccc32)c1
InChIInChI=1S/C37H21N7S.3C5H6S/c1-2-10-21-20(9-1)28-19-29(21)39-33-23-12-4-6-14-25(23)35(41-33)43-37-31-26(30-17-8-18-45-30)15-7-16-27(31)36(44-37)42-34-24-13-5-3-11-22(24)32(38-28)40-34;3*1-5-3-2-4-6-5/h1-18H,19H2,(H,38,39,40,41,42,43,44);3*2-4H,1H3
InChIKeyKBKMTGQWLMENII-UHFFFAOYSA-N
MW890.20 g/mol
LogP14.44
Rot. Bonds1

About tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 159085667) has the molecular formula C52H39N7S4 and a molecular weight of 890.20 g/mol. Its IUPAC name is tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

Compound Nametris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
PubChem CID159085667
Molecular FormulaC52H39N7S4
Molecular Weight890.20 g/mol
Exact Mass889.21
IUPAC Nametris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCc1cccs1.Cc1cccs1.Cc1cccs1.c1csc(-c2cccc3c4[nH]c(c23)/N=C2\N=C(/N=C3\C/C(=N\C5=N/C(=N\4)c4ccccc45)c4ccccc43)c3ccccc32)c1
InChIInChI=1S/C37H21N7S.3C5H6S/c1-2-10-21-20(9-1)28-19-29(21)39-33-23-12-4-6-14-25(23)35(41-33)43-37-31-26(30-17-8-18-45-30)15-7-16-27(31)36(44-37)42-34-24-13-5-3-11-22(24)32(38-28)40-34;3*1-5-3-2-4-6-5/h1-18H,19H2,(H,38,39,40,41,42,43,44);3*2-4H,1H3
InChIKeyKBKMTGQWLMENII-UHFFFAOYSA-N
XLogP14.44
TPSA89.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.20
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The IUPAC name of tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 159085667) is tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.
What is the SMILES notation for tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The canonical SMILES for tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is Cc1cccs1.Cc1cccs1.Cc1cccs1.c1csc(-c2cccc3c4[nH]c(c23)/N=C2\N=C(/N=C3\C/C(=N\C5=N/C(=N\4)c4ccccc45)c4ccccc43)c3ccccc32)c1.
What is the InChIKey of tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The InChIKey is KBKMTGQWLMENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N7S.3C5H6S/c1-2-10-21-20(9-1)28-19-29(21)39-33-23-12-4-6-14-25(23)35(41-33)43-37-31-26(30-17-8-18-45-30)15-7-16-27(31)36(44-37)42-34-24-13-5-3-11-22(24)32(38-28)40-34;3*1-5-3-2-4-6-5/h1-18H,19H2,(H,38,39,40,41,42,43,44);3*2-4H,1H3.
What are the key properties of tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 890.20 g/mol, XLogP of 14.44, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 159085667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).