13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione

C63H40O3S10 — CID 158538844

IUPAC13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione
SMILESC=C=C=C=C=C(C=CC)c1ccc(-c2c3cc(-c4ccc(-c5ccc(-c6sc(C)c7c8c(oc67)C(=O)c6c(C)sc(C)c6C8=O)s5)s4)sc3c(-c3ccc(CC=CC)s3)c3cc(-c4ccc(-c5ccc(C)s5)s4)sc23)s1
InChIInChI=1S/C63H40O3S10/c1-8-11-13-15-35(14-10-3)39-21-27-47(71-39)55-38-30-50(75-61(38)54(46-20-18-36(70-46)16-12-9-2)37-29-49(76-62(37)55)44-24-22-41(72-44)40-19-17-31(4)67-40)45-25-23-42(73-45)43-26-28-48(74-43)63-60-53(34(7)69-63)56-57(64)51-32(5)68-33(6)52(51)58(65)59(56)66-60/h9-10,12,14,17-30H,1,16H2,2-7H3
InChIKeyXRGOWDQZBZJZES-UHFFFAOYSA-N
MW1165.68 g/mol
LogP22.36
Rot. Bonds11

About 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione

13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione (PubChem CID 158538844) has the molecular formula C63H40O3S10 and a molecular weight of 1165.68 g/mol. Its IUPAC name is 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione.

Molecular Properties

Compound Name13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione
PubChem CID158538844
Molecular FormulaC63H40O3S10
Molecular Weight1165.68 g/mol
Exact Mass1164.02
IUPAC Name13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione
SMILESC=C=C=C=C=C(C=CC)c1ccc(-c2c3cc(-c4ccc(-c5ccc(-c6sc(C)c7c8c(oc67)C(=O)c6c(C)sc(C)c6C8=O)s5)s4)sc3c(-c3ccc(CC=CC)s3)c3cc(-c4ccc(-c5ccc(C)s5)s4)sc23)s1
InChIInChI=1S/C63H40O3S10/c1-8-11-13-15-35(14-10-3)39-21-27-47(71-39)55-38-30-50(75-61(38)54(46-20-18-36(70-46)16-12-9-2)37-29-49(76-62(37)55)44-24-22-41(72-44)40-19-17-31(4)67-40)45-25-23-42(73-45)43-26-28-48(74-43)63-60-53(34(7)69-63)56-57(64)51-32(5)68-33(6)52(51)58(65)59(56)66-60/h9-10,12,14,17-30H,1,16H2,2-7H3
InChIKeyXRGOWDQZBZJZES-UHFFFAOYSA-N
XLogP22.36
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.68
LogP ≤ 522.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione?
The IUPAC name of 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione (CID 158538844) is 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione.
What is the SMILES notation for 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione?
The canonical SMILES for 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione is C=C=C=C=C=C(C=CC)c1ccc(-c2c3cc(-c4ccc(-c5ccc(-c6sc(C)c7c8c(oc67)C(=O)c6c(C)sc(C)c6C8=O)s5)s4)sc3c(-c3ccc(CC=CC)s3)c3cc(-c4ccc(-c5ccc(C)s5)s4)sc23)s1.
What is the InChIKey of 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione?
The InChIKey is XRGOWDQZBZJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40O3S10/c1-8-11-13-15-35(14-10-3)39-21-27-47(71-39)55-38-30-50(75-61(38)54(46-20-18-36(70-46)16-12-9-2)37-29-49(76-62(37)55)44-24-22-41(72-44)40-19-17-31(4)67-40)45-25-23-42(73-45)43-26-28-48(74-43)63-60-53(34(7)69-63)56-57(64)51-32(5)68-33(6)52(51)58(65)59(56)66-60/h9-10,12,14,17-30H,1,16H2,2-7H3.
What are the key properties of 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione?
13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione has a molecular weight of 1165.68 g/mol, XLogP of 22.36, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[5-[5-[8-(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(5-nona-2,4,5,6,7,8-hexaen-4-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,6,11-trimethyl-15-oxa-5,12-dithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3,6,10,13-pentaene-2,8-dione is sourced from PubChem (CID 158538844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).