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

C53H46O4S2 — CID 90059126

IUPAC2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCC(CC)CC1(CC(CC)CC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C53H46O4S2/c1-5-31(6-2)29-53(30-32(7-3)8-4)45-25-33(47-23-19-35(58-47)27-43-49(54)39-13-9-10-14-40(39)50(43)55)17-21-37(45)38-22-18-34(26-46(38)53)48-24-20-36(59-48)28-44-51(56)41-15-11-12-16-42(41)52(44)57/h9-28,31-32H,5-8,29-30H2,1-4H3
InChIKeyKZEWPCGAVRZGQI-UHFFFAOYSA-N
MW811.08 g/mol
LogP13.99
Rot. Bonds12

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

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059126) has the molecular formula C53H46O4S2 and a molecular weight of 811.08 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059126
Molecular FormulaC53H46O4S2
Molecular Weight811.08 g/mol
Exact Mass810.28
IUPAC Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCC(CC)CC1(CC(CC)CC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C53H46O4S2/c1-5-31(6-2)29-53(30-32(7-3)8-4)45-25-33(47-23-19-35(58-47)27-43-49(54)39-13-9-10-14-40(39)50(43)55)17-21-37(45)38-22-18-34(26-46(38)53)48-24-20-36(59-48)28-44-51(56)41-15-11-12-16-42(41)52(44)57/h9-28,31-32H,5-8,29-30H2,1-4H3
InChIKeyKZEWPCGAVRZGQI-UHFFFAOYSA-N
XLogP13.99
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.08
LogP ≤ 513.99
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-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059126) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCC(CC)CC1(CC(CC)CC)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-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is KZEWPCGAVRZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46O4S2/c1-5-31(6-2)29-53(30-32(7-3)8-4)45-25-33(47-23-19-35(58-47)27-43-49(54)39-13-9-10-14-40(39)50(43)55)17-21-37(45)38-22-18-34(26-46(38)53)48-24-20-36(59-48)28-44-51(56)41-15-11-12-16-42(41)52(44)57/h9-28,31-32H,5-8,29-30H2,1-4H3.
What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 811.08 g/mol, XLogP of 13.99, 12 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]thiophen-2-yl]-9,9-bis(2-ethylbutyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).