tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate

C46H46O8S2 — CID 102497376

IUPACtetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate
SMILESCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC)c4c(C(=O)OCCCC)cc(-c5cc6sccc6s5)c(c5ccc(C(=O)OCCCC)c1c25)c43
InChIInChI=1S/C46H46O8S2/c1-5-9-20-51-43(47)30-16-13-27-28-14-17-32(45(49)53-22-11-7-3)41-34(46(50)54-23-12-8-4)25-33(36-26-37-35(56-36)19-24-55-37)39(42(28)41)29-15-18-31(40(30)38(27)29)44(48)52-21-10-6-2/h13-19,24-26H,5-12,20-23H2,1-4H3
InChIKeyBKUVQMDRNLBCKG-UHFFFAOYSA-N
MW791.00 g/mol
LogP12.51
Rot. Bonds17

About tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate

tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate (PubChem CID 102497376) has the molecular formula C46H46O8S2 and a molecular weight of 791.00 g/mol. Its IUPAC name is tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate
PubChem CID102497376
Molecular FormulaC46H46O8S2
Molecular Weight791.00 g/mol
Exact Mass790.26
IUPAC Nametetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate
SMILESCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC)c4c(C(=O)OCCCC)cc(-c5cc6sccc6s5)c(c5ccc(C(=O)OCCCC)c1c25)c43
InChIInChI=1S/C46H46O8S2/c1-5-9-20-51-43(47)30-16-13-27-28-14-17-32(45(49)53-22-11-7-3)41-34(46(50)54-23-12-8-4)25-33(36-26-37-35(56-36)19-24-55-37)39(42(28)41)29-15-18-31(40(30)38(27)29)44(48)52-21-10-6-2/h13-19,24-26H,5-12,20-23H2,1-4H3
InChIKeyBKUVQMDRNLBCKG-UHFFFAOYSA-N
XLogP12.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721
tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate
CID 122231478
tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
CID 141490104
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate
CID 46217223
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate
CID 144582298
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
dibutyl benzene-1,2-dicarboxylate
CID 69108201
hexadecyl 2,5-dichlorobenzoate
CID 100931505
4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
CID 122417510
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472

Frequently Asked Questions

What is the IUPAC name of tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate?
The IUPAC name of tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate (CID 102497376) is tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate.
What is the SMILES notation for tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate?
The canonical SMILES for tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate is CCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC)c4c(C(=O)OCCCC)cc(-c5cc6sccc6s5)c(c5ccc(C(=O)OCCCC)c1c25)c43.
What is the InChIKey of tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate?
The InChIKey is BKUVQMDRNLBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O8S2/c1-5-9-20-51-43(47)30-16-13-27-28-14-17-32(45(49)53-22-11-7-3)41-34(46(50)54-23-12-8-4)25-33(36-26-37-35(56-36)19-24-55-37)39(42(28)41)29-15-18-31(40(30)38(27)29)44(48)52-21-10-6-2/h13-19,24-26H,5-12,20-23H2,1-4H3.
What are the key properties of tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate?
tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate has a molecular weight of 791.00 g/mol, XLogP of 12.51, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate is sourced from PubChem (CID 102497376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).