2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
C175H131N9O14 — CID 159738851
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCCn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2oc3c(c21)Cc1ccccc1N3c1ccccc1.CCn1c(C=C2C(=O)c3ccccc3C2=O)cc2oc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21.CCn1c(C=C2C(=O)c3ccccc3C2=O)cc2oc(N(c3ccccc3)c3ccccc3)cc21.Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2c1C=C(c1ccccc1)C2(C)C.O=C1C(=Cc2cc3oc(N(c4ccccc4)c4cccc5ccccc45)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C42H26N2O3.C38H36N2O3.C35H24N2O3.C30H22N2O3.C30H23NO2/c45-41-34-22-28-13-7-8-14-29(28)23-35(34)42(46)36(41)24-32-25-39-38(43(32)30-16-3-1-4-17-30)26-40(47-39)44(31-18-5-2-6-19-31)37-21-11-15-27-12-9-10-20-33(27)37;1-8-39-24(19-29-35(41)25-11-9-10-12-26(25)36(29)42)20-33-32(39)21-34(43-33)40-30-15-13-22(37(2,3)4)17-27(30)28-18-23(38(5,6)7)14-16-31(28)40;1-2-36-25(19-29-33(38)26-16-21-10-6-7-11-22(21)17-27(26)34(29)39)20-31-32(36)28-18-23-12-8-9-15-30(23)37(35(28)40-31)24-13-4-3-5-14-24;1-2-31-22(17-25-29(33)23-15-9-10-16-24(23)30(25)34)18-27-26(31)19-28(35-27)32(20-11-5-3-6-12-20)21-13-7-4-8-14-21;1-30(2)25(18-9-5-4-6-10-18)17-27-26(30)16-21(31(27)3)15-24-28(32)22-13-19-11-7-8-12-20(19)14-23(22)29(24)33/h1-26H;9-21H,8H2,1-7H3;3-17,19-20H,2,18H2,1H3;3-19H,2H2,1H3;4-17H,1-3H3
InChIKeyNCELXHUHHLEZCX-UHFFFAOYSA-N
MW2584.02 g/mol
LogP41.77
Rot. Bonds18
About 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 159738851) has the molecular formula C175H131N9O14 and a molecular weight of 2584.02 g/mol. Its IUPAC name is 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione |
|---|---|
| PubChem CID | 159738851 |
| Molecular Formula | C175H131N9O14 |
| Molecular Weight | 2584.02 g/mol |
| Exact Mass | 2581.98 |
| IUPAC Name | 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione |
| SMILES | CCn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2oc3c(c21)Cc1ccccc1N3c1ccccc1.CCn1c(C=C2C(=O)c3ccccc3C2=O)cc2oc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21.CCn1c(C=C2C(=O)c3ccccc3C2=O)cc2oc(N(c3ccccc3)c3ccccc3)cc21.Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2c1C=C(c1ccccc1)C2(C)C.O=C1C(=Cc2cc3oc(N(c4ccccc4)c4cccc5ccccc45)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21 |
| InChI | InChI=1S/C42H26N2O3.C38H36N2O3.C35H24N2O3.C30H22N2O3.C30H23NO2/c45-41-34-22-28-13-7-8-14-29(28)23-35(34)42(46)36(41)24-32-25-39-38(43(32)30-16-3-1-4-17-30)26-40(47-39)44(31-18-5-2-6-19-31)37-21-11-15-27-12-9-10-20-33(27)37;1-8-39-24(19-29-35(41)25-11-9-10-12-26(25)36(29)42)20-33-32(39)21-34(43-33)40-30-15-13-22(37(2,3)4)17-27(30)28-18-23(38(5,6)7)14-16-31(28)40;1-2-36-25(19-29-33(38)26-16-21-10-6-7-11-22(21)17-27(26)34(29)39)20-31-32(36)28-18-23-12-8-9-15-30(23)37(35(28)40-31)24-13-4-3-5-14-24;1-2-31-22(17-25-29(33)23-15-9-10-16-24(23)30(25)34)18-27-26(31)19-28(35-27)32(20-11-5-3-6-12-20)21-13-7-4-8-14-21;1-30(2)25(18-9-5-4-6-10-18)17-27-26(30)16-21(31(27)3)15-24-28(32)22-13-19-11-7-8-12-20(19)14-23(22)29(24)33/h1-26H;9-21H,8H2,1-7H3;3-17,19-20H,2,18H2,1H3;3-19H,2H2,1H3;4-17H,1-3H3 |
| InChIKey | NCELXHUHHLEZCX-UHFFFAOYSA-N |
| XLogP | 41.77 |
| TPSA | 262.56 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 198 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2584.02 |
| LogP ≤ 5 | 41.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
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'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 159738851) is 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is CCn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2oc3c(c21)Cc1ccccc1N3c1ccccc1.CCn1c(C=C2C(=O)c3ccccc3C2=O)cc2oc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21.CCn1c(C=C2C(=O)c3ccccc3C2=O)cc2oc(N(c3ccccc3)c3ccccc3)cc21.Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2c1C=C(c1ccccc1)C2(C)C.O=C1C(=Cc2cc3oc(N(c4ccccc4)c4cccc5ccccc45)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is NCELXHUHHLEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O3.C38H36N2O3.C35H24N2O3.C30H22N2O3.C30H23NO2/c45-41-34-22-28-13-7-8-14-29(28)23-35(34)42(46)36(41)24-32-25-39-38(43(32)30-16-3-1-4-17-30)26-40(47-39)44(31-18-5-2-6-19-31)37-21-11-15-27-12-9-10-20-33(27)37;1-8-39-24(19-29-35(41)25-11-9-10-12-26(25)36(29)42)20-33-32(39)21-34(43-33)40-30-15-13-22(37(2,3)4)17-27(30)28-18-23(38(5,6)7)14-16-31(28)40;1-2-36-25(19-29-33(38)26-16-21-10-6-7-11-22(21)17-27(26)34(29)39)20-31-32(36)28-18-23-12-8-9-15-30(23)37(35(28)40-31)24-13-4-3-5-14-24;1-2-31-22(17-25-29(33)23-15-9-10-16-24(23)30(25)34)18-27-26(31)19-28(35-27)32(20-11-5-3-6-12-20)21-13-7-4-8-14-21;1-30(2)25(18-9-5-4-6-10-18)17-27-26(30)16-21(31(27)3)15-24-28(32)22-13-19-11-7-8-12-20(19)14-23(22)29(24)33/h1-26H;9-21H,8H2,1-7H3;3-17,19-20H,2,18H2,1H3;3-19H,2H2,1H3;4-17H,1-3H3.
What are the key properties of 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 2584.02 g/mol, XLogP of 41.77, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-ditert-butylcarbazol-9-yl)-4-ethylfuro[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[[4-ethyl-2-(N-phenylanilino)furo[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2-(N-naphthalen-1-ylanilino)-4-phenylfuro[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(1,4,4-trimethyl-5-phenylcyclopenta[b]pyrrol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 159738851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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