2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline

C38H24F6N2O2S2 — CID 101334608

IUPAC2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
SMILESCc1sc2cc(-c3ccc4ccc5cccnc5c4n3)ccc2c1C1=C(c2c(C)sc3cc(C4OCCO4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C38H24F6N2O2S2/c1-18-29(24-10-7-22(16-27(24)49-18)26-12-9-21-6-5-20-4-3-13-45-33(20)34(21)46-26)31-32(37(41,42)38(43,44)36(31,39)40)30-19(2)50-28-17-23(8-11-25(28)30)35-47-14-15-48-35/h3-13,16-17,35H,14-15H2,1-2H3
InChIKeyVFVAUXPQUUADIK-UHFFFAOYSA-N
MW718.74 g/mol
LogP11.37
Rot. Bonds4

About 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline

2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline (PubChem CID 101334608) has the molecular formula C38H24F6N2O2S2 and a molecular weight of 718.74 g/mol. Its IUPAC name is 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
PubChem CID101334608
Molecular FormulaC38H24F6N2O2S2
Molecular Weight718.74 g/mol
Exact Mass718.12
IUPAC Name2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
SMILESCc1sc2cc(-c3ccc4ccc5cccnc5c4n3)ccc2c1C1=C(c2c(C)sc3cc(C4OCCO4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C38H24F6N2O2S2/c1-18-29(24-10-7-22(16-27(24)49-18)26-12-9-21-6-5-20-4-3-13-45-33(20)34(21)46-26)31-32(37(41,42)38(43,44)36(31,39)40)30-19(2)50-28-17-23(8-11-25(28)30)35-47-14-15-48-35/h3-13,16-17,35H,14-15H2,1-2H3
InChIKeyVFVAUXPQUUADIK-UHFFFAOYSA-N
XLogP11.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.74
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline with MolForge

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Related Compounds

2-[3-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
CID 101334605
3,10-bis(5-methylthiophen-2-yl)-4',6'-diphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-4H-1,3-dioxine]
CID 91112994

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline (CID 101334608) is 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline is Cc1sc2cc(-c3ccc4ccc5cccnc5c4n3)ccc2c1C1=C(c2c(C)sc3cc(C4OCCO4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
The InChIKey is VFVAUXPQUUADIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F6N2O2S2/c1-18-29(24-10-7-22(16-27(24)49-18)26-12-9-21-6-5-20-4-3-13-45-33(20)34(21)46-26)31-32(37(41,42)38(43,44)36(31,39)40)30-19(2)50-28-17-23(8-11-25(28)30)35-47-14-15-48-35/h3-13,16-17,35H,14-15H2,1-2H3.
What are the key properties of 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline has a molecular weight of 718.74 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[6-(1,3-dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline is sourced from PubChem (CID 101334608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).