2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C54H54N2O4S2 — CID 122229724

IUPAC2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCC(CC)Cc1ccc(-c2cc3c4c(c(-c5ccc(CC(CC)CCCC)s5)cc5c4c2C(=O)N(/C=C/c2ccccc2)C5=O)C(=O)N(/C=C/c2ccccc2)C3=O)s1
InChIInChI=1S/C54H54N2O4S2/c1-5-9-17-35(7-3)31-39-23-25-45(61-39)41-33-43-48-47-44(52(58)55(53(59)49(41)47)29-27-37-19-13-11-14-20-37)34-42(46-26-24-40(62-46)32-36(8-4)18-10-6-2)50(48)54(60)56(51(43)57)30-28-38-21-15-12-16-22-38/h11-16,19-30,33-36H,5-10,17-18,31-32H2,1-4H3/b29-27+,30-28+
InChIKeyMRHUCLKHFHRCIF-QAVVBOBSSA-N
MW859.17 g/mol
LogP14.35
Rot. Bonds18

About 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 122229724) has the molecular formula C54H54N2O4S2 and a molecular weight of 859.17 g/mol. Its IUPAC name is 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID122229724
Molecular FormulaC54H54N2O4S2
Molecular Weight859.17 g/mol
Exact Mass858.35
IUPAC Name2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCC(CC)Cc1ccc(-c2cc3c4c(c(-c5ccc(CC(CC)CCCC)s5)cc5c4c2C(=O)N(/C=C/c2ccccc2)C5=O)C(=O)N(/C=C/c2ccccc2)C3=O)s1
InChIInChI=1S/C54H54N2O4S2/c1-5-9-17-35(7-3)31-39-23-25-45(61-39)41-33-43-48-47-44(52(58)55(53(59)49(41)47)29-27-37-19-13-11-14-20-37)34-42(46-26-24-40(62-46)32-36(8-4)18-10-6-2)50(48)54(60)56(51(43)57)30-28-38-21-15-12-16-22-38/h11-16,19-30,33-36H,5-10,17-18,31-32H2,1-4H3/b29-27+,30-28+
InChIKeyMRHUCLKHFHRCIF-QAVVBOBSSA-N
XLogP14.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.17
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2-butoxy-9-[5-[5-[9-butoxy-6,13-bis(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 165412381
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 102341574
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 139258318
10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[5-[7-[5-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[5-[2-[5-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159223349
5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
CID 159408927
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074
2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 159829947
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
2-(3-ethylheptyl)-5-naphthalen-1-ylthiophene
CID 175286693
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 122229724) is 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCC(CC)Cc1ccc(-c2cc3c4c(c(-c5ccc(CC(CC)CCCC)s5)cc5c4c2C(=O)N(/C=C/c2ccccc2)C5=O)C(=O)N(/C=C/c2ccccc2)C3=O)s1.
What is the InChIKey of 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is MRHUCLKHFHRCIF-QAVVBOBSSA-N. The full InChI is InChI=1S/C54H54N2O4S2/c1-5-9-17-35(7-3)31-39-23-25-45(61-39)41-33-43-48-47-44(52(58)55(53(59)49(41)47)29-27-37-19-13-11-14-20-37)34-42(46-26-24-40(62-46)32-36(8-4)18-10-6-2)50(48)54(60)56(51(43)57)30-28-38-21-15-12-16-22-38/h11-16,19-30,33-36H,5-10,17-18,31-32H2,1-4H3/b29-27+,30-28+.
What are the key properties of 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 859.17 g/mol, XLogP of 14.35, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[5-(2-ethylhexyl)thiophen-2-yl]-6,13-bis[(E)-2-phenylethenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 122229724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).