2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione

C81H70O4S2 — CID 90059213

IUPAC2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5c(-c6ccccc6)ccc(-c6ccccc6)c5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5c(-c6ccccc6)ccc(-c6ccccc6)c5C4=O)s3)cc21
InChIInChI=1S/C81H70O4S2/c1-3-5-7-9-11-25-47-81(48-26-12-10-8-6-4-2)69-49-57(71-45-37-59(86-71)51-67-77(82)73-61(53-27-17-13-18-28-53)41-42-62(74(73)78(67)83)54-29-19-14-20-30-54)35-39-65(69)66-40-36-58(50-70(66)81)72-46-38-60(87-72)52-68-79(84)75-63(55-31-21-15-22-32-55)43-44-64(76(75)80(68)85)56-33-23-16-24-34-56/h13-24,27-46,49-52H,3-12,25-26,47-48H2,1-2H3
InChIKeyIZMMKQOWCWOJAK-UHFFFAOYSA-N
MW1171.58 g/mol
LogP22.50
Rot. Bonds22

About 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione

2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione (PubChem CID 90059213) has the molecular formula C81H70O4S2 and a molecular weight of 1171.58 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione
PubChem CID90059213
Molecular FormulaC81H70O4S2
Molecular Weight1171.58 g/mol
Exact Mass1170.47
IUPAC Name2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5c(-c6ccccc6)ccc(-c6ccccc6)c5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5c(-c6ccccc6)ccc(-c6ccccc6)c5C4=O)s3)cc21
InChIInChI=1S/C81H70O4S2/c1-3-5-7-9-11-25-47-81(48-26-12-10-8-6-4-2)69-49-57(71-45-37-59(86-71)51-67-77(82)73-61(53-27-17-13-18-28-53)41-42-62(74(73)78(67)83)54-29-19-14-20-30-54)35-39-65(69)66-40-36-58(50-70(66)81)72-46-38-60(87-72)52-68-79(84)75-63(55-31-21-15-22-32-55)43-44-64(76(75)80(68)85)56-33-23-16-24-34-56/h13-24,27-46,49-52H,3-12,25-26,47-48H2,1-2H3
InChIKeyIZMMKQOWCWOJAK-UHFFFAOYSA-N
XLogP22.50
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.58
LogP ≤ 522.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione?
The IUPAC name of 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione (CID 90059213) is 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione.
What is the SMILES notation for 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione?
The canonical SMILES for 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5c(-c6ccccc6)ccc(-c6ccccc6)c5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5c(-c6ccccc6)ccc(-c6ccccc6)c5C4=O)s3)cc21.
What is the InChIKey of 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione?
The InChIKey is IZMMKQOWCWOJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H70O4S2/c1-3-5-7-9-11-25-47-81(48-26-12-10-8-6-4-2)69-49-57(71-45-37-59(86-71)51-67-77(82)73-61(53-27-17-13-18-28-53)41-42-62(74(73)78(67)83)54-29-19-14-20-30-54)35-39-65(69)66-40-36-58(50-70(66)81)72-46-38-60(87-72)52-68-79(84)75-63(55-31-21-15-22-32-55)43-44-64(76(75)80(68)85)56-33-23-16-24-34-56/h13-24,27-46,49-52H,3-12,25-26,47-48H2,1-2H3.
What are the key properties of 2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione?
2-[[5-[7-[5-[(1,3-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione has a molecular weight of 1171.58 g/mol, XLogP of 22.50, 22 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-dioxo-4,7-diphenylinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]-4,7-diphenylindene-1,3-dione is sourced from PubChem (CID 90059213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).