3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene

C50H60F8O6S3 — CID 59664282

IUPAC3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene
SMILESCCCCOc1c(C)sc(-c2c(F)c(F)c(-c3sc(-c4c(F)c(F)c(-c5sc(C)c(OCCCC)c5OCCCC)c(F)c4F)c(OCCCC)c3OCCCC)c(F)c2F)c1OCCCC
InChIInChI=1S/C50H60F8O6S3/c1-9-15-21-59-41-27(7)65-47(43(41)61-23-17-11-3)29-33(51)37(55)31(38(56)34(29)52)49-45(63-25-19-13-5)46(64-26-20-14-6)50(67-49)32-39(57)35(53)30(36(54)40(32)58)48-44(62-24-18-12-4)42(28(8)66-48)60-22-16-10-2/h9-26H2,1-8H3
InChIKeyMAIPJENSIVRWIW-UHFFFAOYSA-N
MW1005.21 g/mol
LogP17.34
Rot. Bonds28

About 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene

3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene (PubChem CID 59664282) has the molecular formula C50H60F8O6S3 and a molecular weight of 1005.21 g/mol. Its IUPAC name is 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene.

Molecular Properties

Compound Name3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene
PubChem CID59664282
Molecular FormulaC50H60F8O6S3
Molecular Weight1005.21 g/mol
Exact Mass1004.34
IUPAC Name3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene
SMILESCCCCOc1c(C)sc(-c2c(F)c(F)c(-c3sc(-c4c(F)c(F)c(-c5sc(C)c(OCCCC)c5OCCCC)c(F)c4F)c(OCCCC)c3OCCCC)c(F)c2F)c1OCCCC
InChIInChI=1S/C50H60F8O6S3/c1-9-15-21-59-41-27(7)65-47(43(41)61-23-17-11-3)29-33(51)37(55)31(38(56)34(29)52)49-45(63-25-19-13-5)46(64-26-20-14-6)50(67-49)32-39(57)35(53)30(36(54)40(32)58)48-44(62-24-18-12-4)42(28(8)66-48)60-22-16-10-2/h9-26H2,1-8H3
InChIKeyMAIPJENSIVRWIW-UHFFFAOYSA-N
XLogP17.34
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.21
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene?
The IUPAC name of 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene (CID 59664282) is 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene.
What is the SMILES notation for 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene?
The canonical SMILES for 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene is CCCCOc1c(C)sc(-c2c(F)c(F)c(-c3sc(-c4c(F)c(F)c(-c5sc(C)c(OCCCC)c5OCCCC)c(F)c4F)c(OCCCC)c3OCCCC)c(F)c2F)c1OCCCC.
What is the InChIKey of 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene?
The InChIKey is MAIPJENSIVRWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F8O6S3/c1-9-15-21-59-41-27(7)65-47(43(41)61-23-17-11-3)29-33(51)37(55)31(38(56)34(29)52)49-45(63-25-19-13-5)46(64-26-20-14-6)50(67-49)32-39(57)35(53)30(36(54)40(32)58)48-44(62-24-18-12-4)42(28(8)66-48)60-22-16-10-2/h9-26H2,1-8H3.
What are the key properties of 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene?
3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene has a molecular weight of 1005.21 g/mol, XLogP of 17.34, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-2,5-bis[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]thiophene is sourced from PubChem (CID 59664282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).