(2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C50H35NO4S — CID 126726726

IUPAC(2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3cc4c(c5ccccc35)N(c3ccc(C=C(c5ccccc5)c5ccccc5)cc3)C3CCCC43)s1)C2=O
InChIInChI=1S/C50H35NO4S/c52-48-39-24-20-33(50(54)55)27-43(39)49(53)44(48)28-35-23-25-46(56-35)41-29-42-37-16-9-17-45(37)51(47(42)38-15-8-7-14-36(38)41)34-21-18-30(19-22-34)26-40(31-10-3-1-4-11-31)32-12-5-2-6-13-32/h1-8,10-15,18-29,37,45H,9,16-17H2,(H,54,55)/b44-28+
InChIKeyAXYGQAGPNRRKGJ-HSPICKGMSA-N
MW745.90 g/mol
LogP12.11
Rot. Bonds7

About (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726726) has the molecular formula C50H35NO4S and a molecular weight of 745.90 g/mol. Its IUPAC name is (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726726
Molecular FormulaC50H35NO4S
Molecular Weight745.90 g/mol
Exact Mass745.23
IUPAC Name(2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3cc4c(c5ccccc35)N(c3ccc(C=C(c5ccccc5)c5ccccc5)cc3)C3CCCC43)s1)C2=O
InChIInChI=1S/C50H35NO4S/c52-48-39-24-20-33(50(54)55)27-43(39)49(53)44(48)28-35-23-25-46(56-35)41-29-42-37-16-9-17-45(37)51(47(42)38-15-8-7-14-36(38)41)34-21-18-30(19-22-34)26-40(31-10-3-1-4-11-31)32-12-5-2-6-13-32/h1-8,10-15,18-29,37,45H,9,16-17H2,(H,54,55)/b44-28+
InChIKeyAXYGQAGPNRRKGJ-HSPICKGMSA-N
XLogP12.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Related Compounds

(2E)-2-[[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726713
(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726722
5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 126726834
(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726766
(2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid
CID 144980460
4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76790818
(2E)-2-[[4-[4-(fluoren-9-ylidenemethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxocyclopenta[a]naphthalene-7-carboxylic acid
CID 135219308
(2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726791
2-[(5Z)-5-[[(3aR,8bS)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 95710317
2-[(5Z)-5-[[(3aS,8bR)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 95710314
4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde
CID 121301768
N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline
CID 90065641

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726726) is (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3cc4c(c5ccccc35)N(c3ccc(C=C(c5ccccc5)c5ccccc5)cc3)C3CCCC43)s1)C2=O.
What is the InChIKey of (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is AXYGQAGPNRRKGJ-HSPICKGMSA-N. The full InChI is InChI=1S/C50H35NO4S/c52-48-39-24-20-33(50(54)55)27-43(39)49(53)44(48)28-35-23-25-46(56-35)41-29-42-37-16-9-17-45(37)51(47(42)38-15-8-7-14-36(38)41)34-21-18-30(19-22-34)26-40(31-10-3-1-4-11-31)32-12-5-2-6-13-32/h1-8,10-15,18-29,37,45H,9,16-17H2,(H,54,55)/b44-28+.
What are the key properties of (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 745.90 g/mol, XLogP of 12.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[16-[4-(2,2-diphenylethenyl)phenyl]-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).