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

C55H50O4S2 — CID 90059190

IUPAC2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCCC1(CCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C55H50O4S2/c1-3-5-7-9-15-29-55(30-16-10-8-6-4-2)47-31-35(49-27-23-37(60-49)33-45-51(56)41-17-11-12-18-42(41)52(45)57)21-25-39(47)40-26-22-36(32-48(40)55)50-28-24-38(61-50)34-46-53(58)43-19-13-14-20-44(43)54(46)59/h11-14,17-28,31-34H,3-10,15-16,29-30H2,1-2H3
InChIKeyNCWUDXCVNOBOAF-UHFFFAOYSA-N
MW839.13 g/mol
LogP15.06
Rot. Bonds16

About 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059190) has the molecular formula C55H50O4S2 and a molecular weight of 839.13 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059190
Molecular FormulaC55H50O4S2
Molecular Weight839.13 g/mol
Exact Mass838.32
IUPAC Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCCC1(CCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C55H50O4S2/c1-3-5-7-9-15-29-55(30-16-10-8-6-4-2)47-31-35(49-27-23-37(60-49)33-45-51(56)41-17-11-12-18-42(41)52(45)57)21-25-39(47)40-26-22-36(32-48(40)55)50-28-24-38(61-50)34-46-53(58)43-19-13-14-20-44(43)54(46)59/h11-14,17-28,31-34H,3-10,15-16,29-30H2,1-2H3
InChIKeyNCWUDXCVNOBOAF-UHFFFAOYSA-N
XLogP15.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.13
LogP ≤ 515.06
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-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059190) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-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-diheptylfluoren-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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCCCCCC1(CCCCCCC)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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is NCWUDXCVNOBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50O4S2/c1-3-5-7-9-15-29-55(30-16-10-8-6-4-2)47-31-35(49-27-23-37(60-49)33-45-51(56)41-17-11-12-18-42(41)52(45)57)21-25-39(47)40-26-22-36(32-48(40)55)50-28-24-38(61-50)34-46-53(58)43-19-13-14-20-44(43)54(46)59/h11-14,17-28,31-34H,3-10,15-16,29-30H2,1-2H3.
What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 839.13 g/mol, XLogP of 15.06, 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-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).