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

C32H42F4O4S2 — CID 59664285

IUPAC3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene
SMILESCCCCOc1c(C)sc(-c2c(F)c(F)c(-c3sc(C)c(OCCCC)c3OCCCC)c(F)c2F)c1OCCCC
InChIInChI=1S/C32H42F4O4S2/c1-7-11-15-37-27-19(5)41-31(29(27)39-17-13-9-3)21-23(33)25(35)22(26(36)24(21)34)32-30(40-18-14-10-4)28(20(6)42-32)38-16-12-8-2/h7-18H2,1-6H3
InChIKeyNXCRDHJXZVELII-UHFFFAOYSA-N
MW630.81 g/mol
LogP11.03
Rot. Bonds18

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

3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene (PubChem CID 59664285) has the molecular formula C32H42F4O4S2 and a molecular weight of 630.81 g/mol. Its IUPAC name is 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene.

Molecular Properties

Compound Name3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene
PubChem CID59664285
Molecular FormulaC32H42F4O4S2
Molecular Weight630.81 g/mol
Exact Mass630.25
IUPAC Name3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene
SMILESCCCCOc1c(C)sc(-c2c(F)c(F)c(-c3sc(C)c(OCCCC)c3OCCCC)c(F)c2F)c1OCCCC
InChIInChI=1S/C32H42F4O4S2/c1-7-11-15-37-27-19(5)41-31(29(27)39-17-13-9-3)21-23(33)25(35)22(26(36)24(21)34)32-30(40-18-14-10-4)28(20(6)42-32)38-16-12-8-2/h7-18H2,1-6H3
InChIKeyNXCRDHJXZVELII-UHFFFAOYSA-N
XLogP11.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene?
The IUPAC name of 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene (CID 59664285) is 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene.
What is the SMILES notation for 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene?
The canonical SMILES for 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene is CCCCOc1c(C)sc(-c2c(F)c(F)c(-c3sc(C)c(OCCCC)c3OCCCC)c(F)c2F)c1OCCCC.
What is the InChIKey of 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene?
The InChIKey is NXCRDHJXZVELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F4O4S2/c1-7-11-15-37-27-19(5)41-31(29(27)39-17-13-9-3)21-23(33)25(35)22(26(36)24(21)34)32-30(40-18-14-10-4)28(20(6)42-32)38-16-12-8-2/h7-18H2,1-6H3.
What are the key properties of 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene?
3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene has a molecular weight of 630.81 g/mol, XLogP of 11.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-2-[4-(3,4-dibutoxy-5-methylthiophen-2-yl)-2,3,5,6-tetrafluorophenyl]-5-methylthiophene is sourced from PubChem (CID 59664285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).