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

C69H78O4S2 — CID 90059118

IUPAC2-[[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(C=C4C(=O)c5ccccc5C4=O)cc3CCCCCC)ccc2-c2ccc(-c3sc(C=C4C(=O)c5ccccc5C4=O)cc3CCCCCC)cc21
InChIInChI=1S/C69H78O4S2/c1-5-9-13-17-19-27-39-69(40-28-20-18-14-10-6-2)61-43-49(67-47(29-21-15-11-7-3)41-51(74-67)45-59-63(70)55-31-23-24-32-56(55)64(59)71)35-37-53(61)54-38-36-50(44-62(54)69)68-48(30-22-16-12-8-4)42-52(75-68)46-60-65(72)57-33-25-26-34-58(57)66(60)73/h23-26,31-38,41-46H,5-22,27-30,39-40H2,1-4H3
InChIKeyWQNKRTNUTALMNA-UHFFFAOYSA-N
MW1035.51 g/mol
LogP20.08
Rot. Bonds28

About 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

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 (PubChem CID 90059118) has the molecular formula C69H78O4S2 and a molecular weight of 1035.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID90059118
Molecular FormulaC69H78O4S2
Molecular Weight1035.51 g/mol
Exact Mass1034.53
IUPAC Name2-[[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(C=C4C(=O)c5ccccc5C4=O)cc3CCCCCC)ccc2-c2ccc(-c3sc(C=C4C(=O)c5ccccc5C4=O)cc3CCCCCC)cc21
InChIInChI=1S/C69H78O4S2/c1-5-9-13-17-19-27-39-69(40-28-20-18-14-10-6-2)61-43-49(67-47(29-21-15-11-7-3)41-51(74-67)45-59-63(70)55-31-23-24-32-56(55)64(59)71)35-37-53(61)54-38-36-50(44-62(54)69)68-48(30-22-16-12-8-4)42-52(75-68)46-60-65(72)57-33-25-26-34-58(57)66(60)73/h23-26,31-38,41-46H,5-22,27-30,39-40H2,1-4H3
InChIKeyWQNKRTNUTALMNA-UHFFFAOYSA-N
XLogP20.08
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.51
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[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-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
CID 132562535
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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
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
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
CID 101066169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(C=C4C(=O)c5ccccc5C4=O)cc3CCCCCC)ccc2-c2ccc(-c3sc(C=C4C(=O)c5ccccc5C4=O)cc3CCCCCC)cc21.
What is the InChIKey of 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?
The InChIKey is WQNKRTNUTALMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78O4S2/c1-5-9-13-17-19-27-39-69(40-28-20-18-14-10-6-2)61-43-49(67-47(29-21-15-11-7-3)41-51(74-67)45-59-63(70)55-31-23-24-32-56(55)64(59)71)35-37-53(61)54-38-36-50(44-62(54)69)68-48(30-22-16-12-8-4)42-52(75-68)46-60-65(72)57-33-25-26-34-58(57)66(60)73/h23-26,31-38,41-46H,5-22,27-30,39-40H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1035.51 g/mol, XLogP of 20.08, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90059118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).