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

C49H38O4S2 — CID 90059159

IUPAC2-[[5-[9,9-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCC1(CCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C49H38O4S2/c1-3-5-23-49(24-6-4-2)41-25-29(43-21-17-31(54-43)27-39-45(50)35-11-7-8-12-36(35)46(39)51)15-19-33(41)34-20-16-30(26-42(34)49)44-22-18-32(55-44)28-40-47(52)37-13-9-10-14-38(37)48(40)53/h7-22,25-28H,3-6,23-24H2,1-2H3
InChIKeyMNEHNSDTEMGFIJ-UHFFFAOYSA-N
MW754.97 g/mol
LogP12.72
Rot. Bonds10

About 2-[[5-[9,9-dibutyl-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-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059159) has the molecular formula C49H38O4S2 and a molecular weight of 754.97 g/mol. Its IUPAC name is 2-[[5-[9,9-dibutyl-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-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059159
Molecular FormulaC49H38O4S2
Molecular Weight754.97 g/mol
Exact Mass754.22
IUPAC Name2-[[5-[9,9-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCC1(CCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C49H38O4S2/c1-3-5-23-49(24-6-4-2)41-25-29(43-21-17-31(54-43)27-39-45(50)35-11-7-8-12-36(35)46(39)51)15-19-33(41)34-20-16-30(26-42(34)49)44-22-18-32(55-44)28-40-47(52)37-13-9-10-14-38(37)48(40)53/h7-22,25-28H,3-6,23-24H2,1-2H3
InChIKeyMNEHNSDTEMGFIJ-UHFFFAOYSA-N
XLogP12.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 512.72
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'}

Analyze 2-[[5-[9,9-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[9,9-dibutyl-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-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059159) is 2-[[5-[9,9-dibutyl-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-dibutyl-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-dibutyl-7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCCC1(CCCC)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-dibutyl-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 MNEHNSDTEMGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38O4S2/c1-3-5-23-49(24-6-4-2)41-25-29(43-21-17-31(54-43)27-39-45(50)35-11-7-8-12-36(35)46(39)51)15-19-33(41)34-20-16-30(26-42(34)49)44-22-18-32(55-44)28-40-47(52)37-13-9-10-14-38(37)48(40)53/h7-22,25-28H,3-6,23-24H2,1-2H3.
What are the key properties of 2-[[5-[9,9-dibutyl-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-dibutyl-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 754.97 g/mol, XLogP of 12.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[9,9-dibutyl-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 90059159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).