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

C55H52N2O4S2 — CID 90059139

IUPAC2-[[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C55H52N2O4S2/c1-3-5-7-9-11-17-27-55(28-18-12-10-8-6-4-2)47-29-35(53-56-33-37(62-53)31-45-49(58)41-19-13-14-20-42(41)50(45)59)23-25-39(47)40-26-24-36(30-48(40)55)54-57-34-38(63-54)32-46-51(60)43-21-15-16-22-44(43)52(46)61/h13-16,19-26,29-34H,3-12,17-18,27-28H2,1-2H3
InChIKeyIBONVYYEFCTQSU-UHFFFAOYSA-N
MW869.16 g/mol
LogP14.63
Rot. Bonds18

About 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

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 (PubChem CID 90059139) has the molecular formula C55H52N2O4S2 and a molecular weight of 869.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID90059139
Molecular FormulaC55H52N2O4S2
Molecular Weight869.16 g/mol
Exact Mass868.34
IUPAC Name2-[[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ncc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C55H52N2O4S2/c1-3-5-7-9-11-17-27-55(28-18-12-10-8-6-4-2)47-29-35(53-56-33-37(62-53)31-45-49(58)41-19-13-14-20-42(41)50(45)59)23-25-39(47)40-26-24-36(30-48(40)55)54-57-34-38(63-54)32-46-51(60)43-21-15-16-22-44(43)52(46)61/h13-16,19-26,29-34H,3-12,17-18,27-28H2,1-2H3
InChIKeyIBONVYYEFCTQSU-UHFFFAOYSA-N
XLogP14.63
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.16
LogP ≤ 514.63
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-dihexylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione
CID 90059180
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-dioctylfluoren-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-dioctylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione (CID 90059139) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)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-dioctylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione?
The InChIKey is IBONVYYEFCTQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N2O4S2/c1-3-5-7-9-11-17-27-55(28-18-12-10-8-6-4-2)47-29-35(53-56-33-37(62-53)31-45-49(58)41-19-13-14-20-42(41)50(45)59)23-25-39(47)40-26-24-36(30-48(40)55)54-57-34-38(63-54)32-46-51(60)43-21-15-16-22-44(43)52(46)61/h13-16,19-26,29-34H,3-12,17-18,27-28H2,1-2H3.
What are the key properties of 2-[[2-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]-9,9-dioctylfluoren-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-dioctylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione has a molecular weight of 869.16 g/mol, XLogP of 14.63, 18 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-dioctylfluoren-2-yl]-1,3-thiazol-5-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).