2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C38H22F9NO2S — CID 146554771

IUPAC2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2cc3sc(-c4ccc(-c5ccccc5)cc4)cc3n2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C38H22F9NO2S/c39-35(40,36(41,42)37(43,44)38(45,46)47)14-15-48-26(18-29-33(49)27-16-24-8-4-5-9-25(24)17-28(27)34(29)50)19-32-30(48)20-31(51-32)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13,16-20H,14-15H2
InChIKeySBORXFUEOILSGB-UHFFFAOYSA-N
MW727.65 g/mol
LogP11.51
Rot. Bonds8

About 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 146554771) has the molecular formula C38H22F9NO2S and a molecular weight of 727.65 g/mol. Its IUPAC name is 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID146554771
Molecular FormulaC38H22F9NO2S
Molecular Weight727.65 g/mol
Exact Mass727.12
IUPAC Name2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2cc3sc(-c4ccc(-c5ccccc5)cc4)cc3n2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C38H22F9NO2S/c39-35(40,36(41,42)37(43,44)38(45,46)47)14-15-48-26(18-29-33(49)27-16-24-8-4-5-9-25(24)17-28(27)34(29)50)19-32-30(48)20-31(51-32)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13,16-20H,14-15H2
InChIKeySBORXFUEOILSGB-UHFFFAOYSA-N
XLogP11.51
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.65
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 146554771) is 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2cc3sc(-c4ccc(-c5ccccc5)cc4)cc3n2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is SBORXFUEOILSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F9NO2S/c39-35(40,36(41,42)37(43,44)38(45,46)47)14-15-48-26(18-29-33(49)27-16-24-8-4-5-9-25(24)17-28(27)34(29)50)19-32-30(48)20-31(51-32)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13,16-20H,14-15H2.
What are the key properties of 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 727.65 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 146554771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).