2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione

C51H44N2O4S2 — CID 90059180

IUPAC2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C51H44N2O4S2/c1-3-5-7-13-23-51(24-14-8-6-4-2)43-25-31(49-52-29-33(58-49)27-41-45(54)37-15-9-10-16-38(37)46(41)55)19-21-35(43)36-22-20-32(26-44(36)51)50-53-30-34(59-50)28-42-47(56)39-17-11-12-18-40(39)48(42)57/h9-12,15-22,25-30H,3-8,13-14,23-24H2,1-2H3
InChIKeyWVMQVKKLTFFVJR-UHFFFAOYSA-N
MW813.06 g/mol
LogP13.07
Rot. Bonds14

About 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione

2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione (PubChem CID 90059180) has the molecular formula C51H44N2O4S2 and a molecular weight of 813.06 g/mol. Its IUPAC name is 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione
PubChem CID90059180
Molecular FormulaC51H44N2O4S2
Molecular Weight813.06 g/mol
Exact Mass812.27
IUPAC Name2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C51H44N2O4S2/c1-3-5-7-13-23-51(24-14-8-6-4-2)43-25-31(49-52-29-33(58-49)27-41-45(54)37-15-9-10-16-38(37)46(41)55)19-21-35(43)36-22-20-32(26-44(36)51)50-53-30-34(59-50)28-42-47(56)39-17-11-12-18-40(39)48(42)57/h9-12,15-22,25-30H,3-8,13-14,23-24H2,1-2H3
InChIKeyWVMQVKKLTFFVJR-UHFFFAOYSA-N
XLogP13.07
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.06
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dioctylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione
CID 90059139
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
CID 90059118
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 139360014
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione (CID 90059180) is 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione is CCCCCCC1(CCCCCC)c2cc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)cc21.
What is the InChIKey of 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione?
The InChIKey is WVMQVKKLTFFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N2O4S2/c1-3-5-7-13-23-51(24-14-8-6-4-2)43-25-31(49-52-29-33(58-49)27-41-45(54)37-15-9-10-16-38(37)46(41)55)19-21-35(43)36-22-20-32(26-44(36)51)50-53-30-34(59-50)28-42-47(56)39-17-11-12-18-40(39)48(42)57/h9-12,15-22,25-30H,3-8,13-14,23-24H2,1-2H3.
What are the key properties of 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione?
2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione has a molecular weight of 813.06 g/mol, XLogP of 13.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).