2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol

C29H21F6N3OS2 — CID 164886090

IUPAC2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol
SMILESCc1cc(C2=C(c3cc(-c4ccc(C=NN=Cc5ccccc5O)nc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C29H21F6N3OS2/c1-15-10-21(16(2)40-15)25-26(28(32,33)29(34,35)27(25,30)31)22-11-24(41-17(22)3)19-8-9-20(36-12-19)14-38-37-13-18-6-4-5-7-23(18)39/h4-14,39H,1-3H3
InChIKeyNUPLNUMGXDGAFF-UHFFFAOYSA-N
MW605.63 g/mol
LogP8.79
Rot. Bonds6

About 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol

2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol (PubChem CID 164886090) has the molecular formula C29H21F6N3OS2 and a molecular weight of 605.63 g/mol. Its IUPAC name is 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol
PubChem CID164886090
Molecular FormulaC29H21F6N3OS2
Molecular Weight605.63 g/mol
Exact Mass605.10
IUPAC Name2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol
SMILESCc1cc(C2=C(c3cc(-c4ccc(C=NN=Cc5ccccc5O)nc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C29H21F6N3OS2/c1-15-10-21(16(2)40-15)25-26(28(32,33)29(34,35)27(25,30)31)22-11-24(41-17(22)3)19-8-9-20(36-12-19)14-38-37-13-18-6-4-5-7-23(18)39/h4-14,39H,1-3H3
InChIKeyNUPLNUMGXDGAFF-UHFFFAOYSA-N
XLogP8.79
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.63
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol?
The IUPAC name of 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol (CID 164886090) is 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol is Cc1cc(C2=C(c3cc(-c4ccc(C=NN=Cc5ccccc5O)nc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol?
The InChIKey is NUPLNUMGXDGAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3OS2/c1-15-10-21(16(2)40-15)25-26(28(32,33)29(34,35)27(25,30)31)22-11-24(41-17(22)3)19-8-9-20(36-12-19)14-38-37-13-18-6-4-5-7-23(18)39/h4-14,39H,1-3H3.
What are the key properties of 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol?
2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol has a molecular weight of 605.63 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-pyridinyl]methylidenehydrazinylidene]methyl]phenol is sourced from PubChem (CID 164886090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).