(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione

C49H56N2O4S2 — CID 90059162

IUPAC(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(/C=C4/C(=O)CN(C)C4=O)s3)ccc2-c2ccc(-c3ccc(/C=C4/C(=O)CN(C)C4=O)s3)cc21
InChIInChI=1S/C49H56N2O4S2/c1-5-7-9-11-13-15-25-49(26-16-14-12-10-8-6-2)41-27-33(45-23-19-35(56-45)29-39-43(52)31-50(3)47(39)54)17-21-37(41)38-22-18-34(28-42(38)49)46-24-20-36(57-46)30-40-44(53)32-51(4)48(40)55/h17-24,27-30H,5-16,25-26,31-32H2,1-4H3/b39-29-,40-30-
InChIKeySZWPXRXHHMYILA-LDIFZFAOSA-N
MW801.13 g/mol
LogP11.76
Rot. Bonds18

About (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione

(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione (PubChem CID 90059162) has the molecular formula C49H56N2O4S2 and a molecular weight of 801.13 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione
PubChem CID90059162
Molecular FormulaC49H56N2O4S2
Molecular Weight801.13 g/mol
Exact Mass800.37
IUPAC Name(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(/C=C4/C(=O)CN(C)C4=O)s3)ccc2-c2ccc(-c3ccc(/C=C4/C(=O)CN(C)C4=O)s3)cc21
InChIInChI=1S/C49H56N2O4S2/c1-5-7-9-11-13-15-25-49(26-16-14-12-10-8-6-2)41-27-33(45-23-19-35(56-45)29-39-43(52)31-50(3)47(39)54)17-21-37(41)38-22-18-34(28-42(38)49)46-24-20-36(57-46)30-40-44(53)32-51(4)48(40)55/h17-24,27-30H,5-16,25-26,31-32H2,1-4H3/b39-29-,40-30-
InChIKeySZWPXRXHHMYILA-LDIFZFAOSA-N
XLogP11.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione (CID 90059162) is (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(/C=C4/C(=O)CN(C)C4=O)s3)ccc2-c2ccc(-c3ccc(/C=C4/C(=O)CN(C)C4=O)s3)cc21.
What is the InChIKey of (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione?
The InChIKey is SZWPXRXHHMYILA-LDIFZFAOSA-N. The full InChI is InChI=1S/C49H56N2O4S2/c1-5-7-9-11-13-15-25-49(26-16-14-12-10-8-6-2)41-27-33(45-23-19-35(56-45)29-39-43(52)31-50(3)47(39)54)17-21-37(41)38-22-18-34(28-42(38)49)46-24-20-36(57-46)30-40-44(53)32-51(4)48(40)55/h17-24,27-30H,5-16,25-26,31-32H2,1-4H3/b39-29-,40-30-.
What are the key properties of (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione?
(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione has a molecular weight of 801.13 g/mol, XLogP of 11.76, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 90059162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).