2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C136H89FN4O8S6 — CID 158836248

IUPAC2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc(C=C4C(=O)c5cc6ccccc6cc5C4=O)s3)cc21.Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C3\C(=O)c4cc5ccc(F)cc5cc4C3=O)s2)cc1.O=C1C(=Cc2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2ccc(N(c3cccs3)c3cccs3)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C48H35NO2S.C32H22FNO2S.C30H17NO2S.C26H15NO2S3/c1-47(2)40-15-9-7-13-33(40)35-20-17-30(25-42(35)47)49(31-18-21-36-34-14-8-10-16-41(34)48(3,4)43(36)26-31)44-22-19-32(52-44)27-39-45(50)37-23-28-11-5-6-12-29(28)24-38(37)46(39)51;1-19-3-9-24(10-4-19)34(25-11-5-20(2)6-12-25)30-14-13-26(37-30)18-29-31(35)27-16-21-7-8-23(33)15-22(21)17-28(27)32(29)36;32-29-23-15-18-7-1-2-8-19(18)16-24(23)30(33)25(29)17-20-13-14-28(34-20)31-26-11-5-3-9-21(26)22-10-4-6-12-27(22)31;28-25-19-13-16-5-1-2-6-17(16)14-20(19)26(29)21(25)15-18-9-10-24(32-18)27(22-7-3-11-30-22)23-8-4-12-31-23/h5-27H,1-4H3;3-18H,1-2H3;1-17H;1-15H/b;29-18+;;
InChIKeyIXRFZIPZAAXHHP-GRJXLIEVSA-N
MW2118.63 g/mol
LogP36.45
Rot. Bonds14

About 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 158836248) has the molecular formula C136H89FN4O8S6 and a molecular weight of 2118.63 g/mol. Its IUPAC name is 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID158836248
Molecular FormulaC136H89FN4O8S6
Molecular Weight2118.63 g/mol
Exact Mass2116.50
IUPAC Name2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc(C=C4C(=O)c5cc6ccccc6cc5C4=O)s3)cc21.Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C3\C(=O)c4cc5ccc(F)cc5cc4C3=O)s2)cc1.O=C1C(=Cc2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2ccc(N(c3cccs3)c3cccs3)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C48H35NO2S.C32H22FNO2S.C30H17NO2S.C26H15NO2S3/c1-47(2)40-15-9-7-13-33(40)35-20-17-30(25-42(35)47)49(31-18-21-36-34-14-8-10-16-41(34)48(3,4)43(36)26-31)44-22-19-32(52-44)27-39-45(50)37-23-28-11-5-6-12-29(28)24-38(37)46(39)51;1-19-3-9-24(10-4-19)34(25-11-5-20(2)6-12-25)30-14-13-26(37-30)18-29-31(35)27-16-21-7-8-23(33)15-22(21)17-28(27)32(29)36;32-29-23-15-18-7-1-2-8-19(18)16-24(23)30(33)25(29)17-20-13-14-28(34-20)31-26-11-5-3-9-21(26)22-10-4-6-12-27(22)31;28-25-19-13-16-5-1-2-6-17(16)14-20(19)26(29)21(25)15-18-9-10-24(32-18)27(22-7-3-11-30-22)23-8-4-12-31-23/h5-27H,1-4H3;3-18H,1-2H3;1-17H;1-15H/b;29-18+;;
InChIKeyIXRFZIPZAAXHHP-GRJXLIEVSA-N
XLogP36.45
TPSA151.21 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.63
LogP ≤ 536.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

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Related Compounds

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetrakis(4-octylphenyl)-9,19-dithia-14-azaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 168128390
2-[[20-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]-14-heptadecan-9-yl-5,5,23,23-tetrakis(4-octylphenyl)-9,19-dithia-14-azaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 168128412
(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetrakis(4-octylphenyl)-9,19-dithia-14-azaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),12,15,17(24),18(22),20-octaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 168128423
5,6-Difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione
CID 176682141
5,6-Difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione
CID 176682313
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772527
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772531
4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate
CID 59271202
[(E)-[11-[5-[(E)-N-acetyloxy-C-(2-methylpropyl)carbonimidoyl]thiophen-2-yl]-19-benzoyl-7-methyl-11-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaen-5-ylidene]amino] acetate
CID 89628028
2-[[5-[7-[5-[(1,3-Dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059129
2-[[5-[7-[5-[(1,3-Dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059130
2-[(4-Naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 122416592

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 158836248) is 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc(C=C4C(=O)c5cc6ccccc6cc5C4=O)s3)cc21.Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C3\C(=O)c4cc5ccc(F)cc5cc4C3=O)s2)cc1.O=C1C(=Cc2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2ccc(N(c3cccs3)c3cccs3)s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is IXRFZIPZAAXHHP-GRJXLIEVSA-N. The full InChI is InChI=1S/C48H35NO2S.C32H22FNO2S.C30H17NO2S.C26H15NO2S3/c1-47(2)40-15-9-7-13-33(40)35-20-17-30(25-42(35)47)49(31-18-21-36-34-14-8-10-16-41(34)48(3,4)43(36)26-31)44-22-19-32(52-44)27-39-45(50)37-23-28-11-5-6-12-29(28)24-38(37)46(39)51;1-19-3-9-24(10-4-19)34(25-11-5-20(2)6-12-25)30-14-13-26(37-30)18-29-31(35)27-16-21-7-8-23(33)15-22(21)17-28(27)32(29)36;32-29-23-15-18-7-1-2-8-19(18)16-24(23)30(33)25(29)17-20-13-14-28(34-20)31-26-11-5-3-9-21(26)22-10-4-6-12-27(22)31;28-25-19-13-16-5-1-2-6-17(16)14-20(19)26(29)21(25)15-18-9-10-24(32-18)27(22-7-3-11-30-22)23-8-4-12-31-23/h5-27H,1-4H3;3-18H,1-2H3;1-17H;1-15H/b;29-18+;;.
What are the key properties of 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 2118.63 g/mol, XLogP of 36.45, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[bis(9,9-dimethylfluoren-2-yl)amino]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[5-(dithiophen-2-ylamino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-6-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 158836248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).