5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C55H46Cl4O4S2 — CID 90059187

IUPAC5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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)c5cc(Cl)c(Cl)cc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)s3)cc21
InChIInChI=1S/C55H46Cl4O4S2/c1-3-5-7-9-11-21-55(22-12-10-8-6-4-2)43-23-31(49-19-15-33(64-49)25-41-51(60)37-27-45(56)46(57)28-38(37)52(41)61)13-17-35(43)36-18-14-32(24-44(36)55)50-20-16-34(65-50)26-42-53(62)39-29-47(58)48(59)30-40(39)54(42)63/h13-20,23-30H,3-12,21-22H2,1-2H3
InChIKeyYNPWNTDVAAJKMB-UHFFFAOYSA-N
MW976.91 g/mol
LogP17.67
Rot. Bonds16

About 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059187) has the molecular formula C55H46Cl4O4S2 and a molecular weight of 976.91 g/mol. Its IUPAC name is 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 Name5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059187
Molecular FormulaC55H46Cl4O4S2
Molecular Weight976.91 g/mol
Exact Mass974.16
IUPAC Name5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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)c5cc(Cl)c(Cl)cc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)s3)cc21
InChIInChI=1S/C55H46Cl4O4S2/c1-3-5-7-9-11-21-55(22-12-10-8-6-4-2)43-23-31(49-19-15-33(64-49)25-41-51(60)37-27-45(56)46(57)28-38(37)52(41)61)13-17-35(43)36-18-14-32(24-44(36)55)50-20-16-34(65-50)26-42-53(62)39-29-47(58)48(59)30-40(39)54(42)63/h13-20,23-30H,3-12,21-22H2,1-2H3
InChIKeyYNPWNTDVAAJKMB-UHFFFAOYSA-N
XLogP17.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.91
LogP ≤ 517.67
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 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059187) is 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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)c5cc(Cl)c(Cl)cc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)s3)cc21.
What is the InChIKey of 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 YNPWNTDVAAJKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46Cl4O4S2/c1-3-5-7-9-11-21-55(22-12-10-8-6-4-2)43-23-31(49-19-15-33(64-49)25-41-51(60)37-27-45(56)46(57)28-38(37)52(41)61)13-17-35(43)36-18-14-32(24-44(36)55)50-20-16-34(65-50)26-42-53(62)39-29-47(58)48(59)30-40(39)54(42)63/h13-20,23-30H,3-12,21-22H2,1-2H3.
What are the key properties of 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-diheptylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 976.91 g/mol, XLogP of 17.67, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-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 90059187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).