2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C61H62O4S2 — CID 90059144

IUPAC2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C61H62O4S2/c1-37(2)13-11-15-39(5)29-31-61(32-30-40(6)16-12-14-38(3)4)53-33-41(55-27-23-43(66-55)35-51-57(62)47-17-7-8-18-48(47)58(51)63)21-25-45(53)46-26-22-42(34-54(46)61)56-28-24-44(67-56)36-52-59(64)49-19-9-10-20-50(49)60(52)65/h7-10,17-28,33-40H,11-16,29-32H2,1-6H3
InChIKeyPALWMUHZNGNWII-UHFFFAOYSA-N
MW923.30 g/mol
LogP16.82
Rot. Bonds18

About 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059144) has the molecular formula C61H62O4S2 and a molecular weight of 923.30 g/mol. Its IUPAC name is 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059144
Molecular FormulaC61H62O4S2
Molecular Weight923.30 g/mol
Exact Mass922.41
IUPAC Name2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C61H62O4S2/c1-37(2)13-11-15-39(5)29-31-61(32-30-40(6)16-12-14-38(3)4)53-33-41(55-27-23-43(66-55)35-51-57(62)47-17-7-8-18-48(47)58(51)63)21-25-45(53)46-26-22-42(34-54(46)61)56-28-24-44(67-56)36-52-59(64)49-19-9-10-20-50(49)60(52)65/h7-10,17-28,33-40H,11-16,29-32H2,1-6H3
InChIKeyPALWMUHZNGNWII-UHFFFAOYSA-N
XLogP16.82
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.30
LogP ≤ 516.82
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': '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-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059144) is 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21.
What is the InChIKey of 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is PALWMUHZNGNWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62O4S2/c1-37(2)13-11-15-39(5)29-31-61(32-30-40(6)16-12-14-38(3)4)53-33-41(55-27-23-43(66-55)35-51-57(62)47-17-7-8-18-48(47)58(51)63)21-25-45(53)46-26-22-42(34-54(46)61)56-28-24-44(67-56)36-52-59(64)49-19-9-10-20-50(49)60(52)65/h7-10,17-28,33-40H,11-16,29-32H2,1-6H3.
What are the key properties of 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 923.30 g/mol, XLogP of 16.82, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[9,9-bis(3,7-dimethyloctyl)-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).