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

C55H46Cl4O4S2 — CID 90059191

IUPAC5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCC(CC)CC1(CC(CC)CCC)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/c1-5-9-29(7-3)27-55(28-30(8-4)10-6-2)43-19-31(49-17-13-33(64-49)21-41-51(60)37-23-45(56)46(57)24-38(37)52(41)61)11-15-35(43)36-16-12-32(20-44(36)55)50-18-14-34(65-50)22-42-53(62)39-25-47(58)48(59)26-40(39)54(42)63/h11-26,29-30H,5-10,27-28H2,1-4H3
InChIKeyHGZODYQJGBUYBT-UHFFFAOYSA-N
MW976.91 g/mol
LogP17.38
Rot. Bonds14

About 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylpentyl)fluoren-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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059191) 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-bis(2-ethylpentyl)fluoren-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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059191
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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCC(CC)CC1(CC(CC)CCC)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/c1-5-9-29(7-3)27-55(28-30(8-4)10-6-2)43-19-31(49-17-13-33(64-49)21-41-51(60)37-23-45(56)46(57)24-38(37)52(41)61)11-15-35(43)36-16-12-32(20-44(36)55)50-18-14-34(65-50)22-42-53(62)39-25-47(58)48(59)26-40(39)54(42)63/h11-26,29-30H,5-10,27-28H2,1-4H3
InChIKeyHGZODYQJGBUYBT-UHFFFAOYSA-N
XLogP17.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.91
LogP ≤ 517.38
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 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylpentyl)fluoren-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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059191) is 5,6-dichloro-2-[[5-[7-[5-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(2-ethylpentyl)fluoren-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-bis(2-ethylpentyl)fluoren-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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCC(CC)CC1(CC(CC)CCC)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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is HGZODYQJGBUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46Cl4O4S2/c1-5-9-29(7-3)27-55(28-30(8-4)10-6-2)43-19-31(49-17-13-33(64-49)21-41-51(60)37-23-45(56)46(57)24-38(37)52(41)61)11-15-35(43)36-16-12-32(20-44(36)55)50-18-14-34(65-50)22-42-53(62)39-25-47(58)48(59)26-40(39)54(42)63/h11-26,29-30H,5-10,27-28H2,1-4H3.
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-bis(2-ethylpentyl)fluoren-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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 976.91 g/mol, XLogP of 17.38, 14 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-bis(2-ethylpentyl)fluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).