(2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C206H166N4O20S9 — CID 158212019

IUPAC(2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21.CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5cc(C)c(-c6sc(-c7cc(C)c(/C=C8\C(=O)c9ccc(C(=O)O)cc9C8=O)s7)cc6C)s5)cc4C4CCCC43)ccc21.Cc1cc(-c2sc(-c3cc(C)c(-c4sc(-c5ccc6c(c5)C5CCCC5N6c5ccc6c(c5)-c5ccccc5C6(C)C)cc4C)s3)cc2C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O.O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O
InChIInChI=1S/C58H53NO4S3.C57H45NO4S4.C48H35NO6S.C43H33NO6S/c1-6-8-23-58(24-9-7-2)45-15-11-10-13-38(45)41-30-37(19-21-46(41)58)59-47-16-12-14-39(47)42-28-35(18-22-48(42)59)50-26-33(4)55(65-50)56-34(5)27-52(66-56)51-25-32(3)49(64-51)31-44-53(60)40-20-17-36(57(62)63)29-43(40)54(44)61;1-28-20-50(63-46(28)27-41-51(59)37-17-14-33(56(61)62)25-40(37)52(41)60)53-29(2)22-48(65-53)49-23-31(4)55(66-49)54-30(3)21-47(64-54)32-15-19-45-39(24-32)36-11-9-13-44(36)58(45)34-16-18-43-38(26-34)35-10-7-8-12-42(35)57(43,5)6;50-43-35-20-16-32(48(52)53)26-38(35)44(51)39(43)27-42-45-46(55-23-22-54-45)47(56-42)31-17-21-41-37(25-31)34-12-7-13-40(34)49(41)33-18-14-28(15-19-33)24-36(29-8-3-1-4-9-29)30-10-5-2-6-11-30;1-43(2)32-8-4-3-6-25(32)28-20-24(12-14-33(28)43)44-34-9-5-7-26(34)29-18-22(11-15-35(29)44)41-40-39(49-16-17-50-40)36(51-41)21-31-37(45)27-13-10-23(42(47)48)19-30(27)38(31)46/h10-11,13,15,17-22,25-31,39,47H,6-9,12,14,16,23-24H2,1-5H3,(H,62,63);7-8,10,12,14-27,36,44H,9,11,13H2,1-6H3,(H,61,62);1-6,8-11,14-21,24-27,34,40H,7,12-13,22-23H2,(H,52,53);3-4,6,8,10-15,18-21,26,34H,5,7,9,16-17H2,1-2H3,(H,47,48)/b44-31+;41-27+;39-27+;31-21+
InChIKeyGCERHOLHIXFYPN-CAFBKZTLSA-N
MW3306.20 g/mol
LogP52.65
Rot. Bonds30

About (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 158212019) has the molecular formula C206H166N4O20S9 and a molecular weight of 3306.20 g/mol. Its IUPAC name is (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID158212019
Molecular FormulaC206H166N4O20S9
Molecular Weight3306.20 g/mol
Exact Mass3302.96
IUPAC Name(2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21.CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5cc(C)c(-c6sc(-c7cc(C)c(/C=C8\C(=O)c9ccc(C(=O)O)cc9C8=O)s7)cc6C)s5)cc4C4CCCC43)ccc21.Cc1cc(-c2sc(-c3cc(C)c(-c4sc(-c5ccc6c(c5)C5CCCC5N6c5ccc6c(c5)-c5ccccc5C6(C)C)cc4C)s3)cc2C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O.O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O
InChIInChI=1S/C58H53NO4S3.C57H45NO4S4.C48H35NO6S.C43H33NO6S/c1-6-8-23-58(24-9-7-2)45-15-11-10-13-38(45)41-30-37(19-21-46(41)58)59-47-16-12-14-39(47)42-28-35(18-22-48(42)59)50-26-33(4)55(65-50)56-34(5)27-52(66-56)51-25-32(3)49(64-51)31-44-53(60)40-20-17-36(57(62)63)29-43(40)54(44)61;1-28-20-50(63-46(28)27-41-51(59)37-17-14-33(56(61)62)25-40(37)52(41)60)53-29(2)22-48(65-53)49-23-31(4)55(66-49)54-30(3)21-47(64-54)32-15-19-45-39(24-32)36-11-9-13-44(36)58(45)34-16-18-43-38(26-34)35-10-7-8-12-42(35)57(43,5)6;50-43-35-20-16-32(48(52)53)26-38(35)44(51)39(43)27-42-45-46(55-23-22-54-45)47(56-42)31-17-21-41-37(25-31)34-12-7-13-40(34)49(41)33-18-14-28(15-19-33)24-36(29-8-3-1-4-9-29)30-10-5-2-6-11-30;1-43(2)32-8-4-3-6-25(32)28-20-24(12-14-33(28)43)44-34-9-5-7-26(34)29-18-22(11-15-35(29)44)41-40-39(49-16-17-50-40)36(51-41)21-31-37(45)27-13-10-23(42(47)48)19-30(27)38(31)46/h10-11,13,15,17-22,25-31,39,47H,6-9,12,14,16,23-24H2,1-5H3,(H,62,63);7-8,10,12,14-27,36,44H,9,11,13H2,1-6H3,(H,61,62);1-6,8-11,14-21,24-27,34,40H,7,12-13,22-23H2,(H,52,53);3-4,6,8,10-15,18-21,26,34H,5,7,9,16-17H2,1-2H3,(H,47,48)/b44-31+;41-27+;39-27+;31-21+
InChIKeyGCERHOLHIXFYPN-CAFBKZTLSA-N
XLogP52.65
TPSA335.64 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003306.20
LogP ≤ 552.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

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-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-bis[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid
CID 89349825
9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid
CID 123592426
(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726755
(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726769
(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726772
(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726809
(2Z)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726814
(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726816
(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126732610
(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 142314894
CID 157066947
CID 157066947
CID 157565779
CID 157565779

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 158212019) is (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21.CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5cc(C)c(-c6sc(-c7cc(C)c(/C=C8\C(=O)c9ccc(C(=O)O)cc9C8=O)s7)cc6C)s5)cc4C4CCCC43)ccc21.Cc1cc(-c2sc(-c3cc(C)c(-c4sc(-c5ccc6c(c5)C5CCCC5N6c5ccc6c(c5)-c5ccccc5C6(C)C)cc4C)s3)cc2C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O.O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O.
What is the InChIKey of (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is GCERHOLHIXFYPN-CAFBKZTLSA-N. The full InChI is InChI=1S/C58H53NO4S3.C57H45NO4S4.C48H35NO6S.C43H33NO6S/c1-6-8-23-58(24-9-7-2)45-15-11-10-13-38(45)41-30-37(19-21-46(41)58)59-47-16-12-14-39(47)42-28-35(18-22-48(42)59)50-26-33(4)55(65-50)56-34(5)27-52(66-56)51-25-32(3)49(64-51)31-44-53(60)40-20-17-36(57(62)63)29-43(40)54(44)61;1-28-20-50(63-46(28)27-41-51(59)37-17-14-33(56(61)62)25-40(37)52(41)60)53-29(2)22-48(65-53)49-23-31(4)55(66-49)54-30(3)21-47(64-54)32-15-19-45-39(24-32)36-11-9-13-44(36)58(45)34-16-18-43-38(26-34)35-10-7-8-12-42(35)57(43,5)6;50-43-35-20-16-32(48(52)53)26-38(35)44(51)39(43)27-42-45-46(55-23-22-54-45)47(56-42)31-17-21-41-37(25-31)34-12-7-13-40(34)49(41)33-18-14-28(15-19-33)24-36(29-8-3-1-4-9-29)30-10-5-2-6-11-30;1-43(2)32-8-4-3-6-25(32)28-20-24(12-14-33(28)43)44-34-9-5-7-26(34)29-18-22(11-15-35(29)44)41-40-39(49-16-17-50-40)36(51-41)21-31-37(45)27-13-10-23(42(47)48)19-30(27)38(31)46/h10-11,13,15,17-22,25-31,39,47H,6-9,12,14,16,23-24H2,1-5H3,(H,62,63);7-8,10,12,14-27,36,44H,9,11,13H2,1-6H3,(H,61,62);1-6,8-11,14-21,24-27,34,40H,7,12-13,22-23H2,(H,52,53);3-4,6,8,10-15,18-21,26,34H,5,7,9,16-17H2,1-2H3,(H,47,48)/b44-31+;41-27+;39-27+;31-21+.
What are the key properties of (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 3306.20 g/mol, XLogP of 52.65, 30 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[5-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[5-[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 158212019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).