2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione

C47H49NO3S4 — CID 118490825

IUPAC2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione
SMILESCCCCCCc1cc2c(s1)c1c(c3sc(CCCCCC)cc32)=C(c2ccc(-c3ccc(C)c4c3C(=O)N(CCCC)C4=O)s2)C(=O)C=1c1ccc(C)s1
InChIInChI=1S/C47H49NO3S4/c1-6-9-12-14-16-29-25-32-33-26-30(17-15-13-10-7-2)54-45(33)42-40(43(49)39(41(42)44(32)53-29)35-21-19-28(5)52-35)36-23-22-34(55-36)31-20-18-27(4)37-38(31)47(51)48(46(37)50)24-11-8-3/h18-23,25-26H,6-17,24H2,1-5H3
InChIKeyZCQDUYPISUUEGE-UHFFFAOYSA-N
MW804.18 g/mol
LogP12.15
Rot. Bonds16

About 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione

2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione (PubChem CID 118490825) has the molecular formula C47H49NO3S4 and a molecular weight of 804.18 g/mol. Its IUPAC name is 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione
PubChem CID118490825
Molecular FormulaC47H49NO3S4
Molecular Weight804.18 g/mol
Exact Mass803.26
IUPAC Name2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione
SMILESCCCCCCc1cc2c(s1)c1c(c3sc(CCCCCC)cc32)=C(c2ccc(-c3ccc(C)c4c3C(=O)N(CCCC)C4=O)s2)C(=O)C=1c1ccc(C)s1
InChIInChI=1S/C47H49NO3S4/c1-6-9-12-14-16-29-25-32-33-26-30(17-15-13-10-7-2)54-45(33)42-40(43(49)39(41(42)44(32)53-29)35-21-19-28(5)52-35)36-23-22-34(55-36)31-20-18-27(4)37-38(31)47(51)48(46(37)50)24-11-8-3/h18-23,25-26H,6-17,24H2,1-5H3
InChIKeyZCQDUYPISUUEGE-UHFFFAOYSA-N
XLogP12.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.18
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione with MolForge

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Related Compounds

13,15-bis(5-trimethylstannylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one;2-butyl-4-methyl-7-[5-[9-(5-methylthiophen-2-yl)-8-oxo-6H-as-indaceno[4,5-b]thiophen-7-yl]thiophen-2-yl]isoindole-1,3-dione;4,7-dibromo-2-butylisoindole-1,3-dione
CID 159121296
5-(2-hexyldecyl)-1-methyl-3-[5-[4-methyl-15-(5-methylthiophen-2-yl)-9-octoxy-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 118473786
1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 71273443
8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
CID 140888146
5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 90175800
2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
CID 59523056
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione
CID 122216447
6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-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 134528434
2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 158536131
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062
13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
CID 118459262

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione?
The IUPAC name of 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione (CID 118490825) is 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione.
What is the SMILES notation for 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione?
The canonical SMILES for 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione is CCCCCCc1cc2c(s1)c1c(c3sc(CCCCCC)cc32)=C(c2ccc(-c3ccc(C)c4c3C(=O)N(CCCC)C4=O)s2)C(=O)C=1c1ccc(C)s1.
What is the InChIKey of 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione?
The InChIKey is ZCQDUYPISUUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49NO3S4/c1-6-9-12-14-16-29-25-32-33-26-30(17-15-13-10-7-2)54-45(33)42-40(43(49)39(41(42)44(32)53-29)35-21-19-28(5)52-35)36-23-22-34(55-36)31-20-18-27(4)37-38(31)47(51)48(46(37)50)24-11-8-3/h18-23,25-26H,6-17,24H2,1-5H3.
What are the key properties of 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione?
2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione has a molecular weight of 804.18 g/mol, XLogP of 12.15, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione is sourced from PubChem (CID 118490825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).