(2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C69H59NO6S3 — CID 142314861

IUPAC(2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESC/C=C/c1cc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1sc(-c2c(OCC)cc3c(sc4c(CC)c(N5c6ccc(C=C(c7ccccc7)c7ccccc7)cc6C6CCCC65)c(OCC)cc43)c2C)cc1/C=C/C
InChIInChI=1S/C69H59NO6S3/c1-7-19-43-33-46(36-55-63(71)49-29-28-45(69(73)74)34-52(49)64(55)72)77-66(43)67-44(20-8-2)35-60(78-67)61-39(6)65-53(37-58(61)75-10-4)54-38-59(76-11-5)62(47(9-3)68(54)79-65)70-56-26-18-25-48(56)51-32-40(27-30-57(51)70)31-50(41-21-14-12-15-22-41)42-23-16-13-17-24-42/h7-8,12-17,19-24,27-38,48,56H,9-11,18,25-26H2,1-6H3,(H,73,74)/b19-7+,20-8+,55-36-
InChIKeyBJANECVTITWWIY-HJLCOSIJSA-N
MW1094.43 g/mol
LogP18.78
Rot. Bonds15

About (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314861) has the molecular formula C69H59NO6S3 and a molecular weight of 1094.43 g/mol. Its IUPAC name is (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID142314861
Molecular FormulaC69H59NO6S3
Molecular Weight1094.43 g/mol
Exact Mass1093.35
IUPAC Name(2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESC/C=C/c1cc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1sc(-c2c(OCC)cc3c(sc4c(CC)c(N5c6ccc(C=C(c7ccccc7)c7ccccc7)cc6C6CCCC65)c(OCC)cc43)c2C)cc1/C=C/C
InChIInChI=1S/C69H59NO6S3/c1-7-19-43-33-46(36-55-63(71)49-29-28-45(69(73)74)34-52(49)64(55)72)77-66(43)67-44(20-8-2)35-60(78-67)61-39(6)65-53(37-58(61)75-10-4)54-38-59(76-11-5)62(47(9-3)68(54)79-65)70-56-26-18-25-48(56)51-32-40(27-30-57(51)70)31-50(41-21-14-12-15-22-41)42-23-16-13-17-24-42/h7-8,12-17,19-24,27-38,48,56H,9-11,18,25-26H2,1-6H3,(H,73,74)/b19-7+,20-8+,55-36-
InChIKeyBJANECVTITWWIY-HJLCOSIJSA-N
XLogP18.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.43
LogP ≤ 518.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314861) is (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is C/C=C/c1cc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1sc(-c2c(OCC)cc3c(sc4c(CC)c(N5c6ccc(C=C(c7ccccc7)c7ccccc7)cc6C6CCCC65)c(OCC)cc43)c2C)cc1/C=C/C.
What is the InChIKey of (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is BJANECVTITWWIY-HJLCOSIJSA-N. The full InChI is InChI=1S/C69H59NO6S3/c1-7-19-43-33-46(36-55-63(71)49-29-28-45(69(73)74)34-52(49)64(55)72)77-66(43)67-44(20-8-2)35-60(78-67)61-39(6)65-53(37-58(61)75-10-4)54-38-59(76-11-5)62(47(9-3)68(54)79-65)70-56-26-18-25-48(56)51-32-40(27-30-57(51)70)31-50(41-21-14-12-15-22-41)42-23-16-13-17-24-42/h7-8,12-17,19-24,27-38,48,56H,9-11,18,25-26H2,1-6H3,(H,73,74)/b19-7+,20-8+,55-36-.
What are the key properties of (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 1094.43 g/mol, XLogP of 18.78, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-[5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]-2,8-diethoxy-6-ethyl-4-methyldibenzothiophen-3-yl]-3-[(E)-prop-1-enyl]thiophen-2-yl]-4-[(E)-prop-1-enyl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).