bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)

C98H74F12N6O4S4 — CID 139042013

IUPACbis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
SMILESCC#N.CC#N.Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/2C27H20F6N2S2.2C20H14O2.2C2H3N/c2*1-13-9-17(5-7-34-13)21-11-19(15(3)36-21)23-24(26(30,31)27(32,33)25(23,28)29)20-12-22(37-16(20)4)18-6-8-35-14(2)10-18;2*21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;2*1-2-3/h2*5-12H,1-4H3;2*1-12,21-22H;2*1H3
InChIKeyYNJBAWXNWHXCJS-UHFFFAOYSA-N
MW1755.95 g/mol
LogP29.20
Rot. Bonds10

About bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)

bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol) (PubChem CID 139042013) has the molecular formula C98H74F12N6O4S4 and a molecular weight of 1755.95 g/mol. Its IUPAC name is bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol).

Molecular Properties

Compound Namebis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
PubChem CID139042013
Molecular FormulaC98H74F12N6O4S4
Molecular Weight1755.95 g/mol
Exact Mass1754.45
IUPAC Namebis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
SMILESCC#N.CC#N.Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/2C27H20F6N2S2.2C20H14O2.2C2H3N/c2*1-13-9-17(5-7-34-13)21-11-19(15(3)36-21)23-24(26(30,31)27(32,33)25(23,28)29)20-12-22(37-16(20)4)18-6-8-35-14(2)10-18;2*21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;2*1-2-3/h2*5-12H,1-4H3;2*1-12,21-22H;2*1H3
InChIKeyYNJBAWXNWHXCJS-UHFFFAOYSA-N
XLogP29.20
TPSA180.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001755.95
LogP ≤ 529.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)?
The IUPAC name of bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol) (CID 139042013) is bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol).
What is the SMILES notation for bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)?
The canonical SMILES for bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol) is CC#N.CC#N.Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.
What is the InChIKey of bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)?
The InChIKey is YNJBAWXNWHXCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20F6N2S2.2C20H14O2.2C2H3N/c2*1-13-9-17(5-7-34-13)21-11-19(15(3)36-21)23-24(26(30,31)27(32,33)25(23,28)29)20-12-22(37-16(20)4)18-6-8-35-14(2)10-18;2*21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;2*1-2-3/h2*5-12H,1-4H3;2*1-12,21-22H;2*1H3.
What are the key properties of bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)?
bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol) has a molecular weight of 1755.95 g/mol, XLogP of 29.20, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine);bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol) is sourced from PubChem (CID 139042013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).