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

C57H54O4S2 — CID 139183301

IUPAC2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C57H54O4S2/c1-5-9-15-35(7-3)33-57(34-36(8-4)16-10-6-2)49-29-37(51-27-23-39(62-51)31-47-53(58)43-17-11-12-18-44(43)54(47)59)21-25-41(49)42-26-22-38(30-50(42)57)52-28-24-40(63-52)32-48-55(60)45-19-13-14-20-46(45)56(48)61/h11-14,17-32,35-36H,5-10,15-16,33-34H2,1-4H3/t35-,36-/m1/s1
InChIKeyVQPXCHYTVCHGDN-LQFQNGICSA-N
MW867.19 g/mol
LogP15.55
Rot. Bonds16

About 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]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[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 139183301) has the molecular formula C57H54O4S2 and a molecular weight of 867.19 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]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[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID139183301
Molecular FormulaC57H54O4S2
Molecular Weight867.19 g/mol
Exact Mass866.35
IUPAC Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C57H54O4S2/c1-5-9-15-35(7-3)33-57(34-36(8-4)16-10-6-2)49-29-37(51-27-23-39(62-51)31-47-53(58)43-17-11-12-18-44(43)54(47)59)21-25-41(49)42-26-22-38(30-50(42)57)52-28-24-40(63-52)32-48-55(60)45-19-13-14-20-46(45)56(48)61/h11-14,17-32,35-36H,5-10,15-16,33-34H2,1-4H3/t35-,36-/m1/s1
InChIKeyVQPXCHYTVCHGDN-LQFQNGICSA-N
XLogP15.55
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.19
LogP ≤ 515.55
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[(2R)-2-ethylhexyl]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[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 139183301) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]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[(2R)-2-ethylhexyl]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[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCC[C@@H](CC)CC1(C[C@H](CC)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-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is VQPXCHYTVCHGDN-LQFQNGICSA-N. The full InChI is InChI=1S/C57H54O4S2/c1-5-9-15-35(7-3)33-57(34-36(8-4)16-10-6-2)49-29-37(51-27-23-39(62-51)31-47-53(58)43-17-11-12-18-44(43)54(47)59)21-25-41(49)42-26-22-38(30-50(42)57)52-28-24-40(63-52)32-48-55(60)45-19-13-14-20-46(45)56(48)61/h11-14,17-32,35-36H,5-10,15-16,33-34H2,1-4H3/t35-,36-/m1/s1.
What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis[(2R)-2-ethylhexyl]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[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 867.19 g/mol, XLogP of 15.55, 16 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[(2R)-2-ethylhexyl]fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 139183301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).