6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C128H83N5O6 — CID 158885300

IUPAC6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(/C=C4/C(=O)c5ccc(-c6ccccc6)cc5C4=O)ccc3c21.CC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21.O=C1C(=Cc2ccc3c4c(ccc3c2)N(c2ccccc2)c2cc3ccccc3cc2-c2ccccc2-4)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C46H27NO2.C45H31NO2.C37H25N3O2/c48-45-39-25-30-11-4-5-12-31(30)26-40(39)46(49)41(45)23-28-18-20-35-33(22-28)19-21-42-44(35)37-17-9-8-16-36(37)38-24-29-10-6-7-13-32(29)27-43(38)47(42)34-14-2-1-3-15-34;1-45(2)39-26-30-13-9-10-14-31(30)27-41(39)46(34-15-7-4-8-16-34)40-22-19-33-23-28(17-20-35(33)42(40)45)24-38-43(47)36-21-18-32(25-37(36)44(38)48)29-11-5-3-6-12-29;1-37(2)29-20-23-8-6-7-9-24(23)21-31(29)40(26-10-4-3-5-11-26)30-15-13-25-18-22(12-14-27(25)32(30)37)19-28-35(41)33-34(36(28)42)39-17-16-38-33/h1-27H;3-27H,1-2H3;3-21H,1-2H3/b;38-24-;
InChIKeyJDNZZHITCJMTHH-NTFWGAMMSA-N
MW1787.10 g/mol
LogP31.31
Rot. Bonds7

About 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 158885300) has the molecular formula C128H83N5O6 and a molecular weight of 1787.10 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID158885300
Molecular FormulaC128H83N5O6
Molecular Weight1787.10 g/mol
Exact Mass1785.63
IUPAC Name6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(/C=C4/C(=O)c5ccc(-c6ccccc6)cc5C4=O)ccc3c21.CC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21.O=C1C(=Cc2ccc3c4c(ccc3c2)N(c2ccccc2)c2cc3ccccc3cc2-c2ccccc2-4)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C46H27NO2.C45H31NO2.C37H25N3O2/c48-45-39-25-30-11-4-5-12-31(30)26-40(39)46(49)41(45)23-28-18-20-35-33(22-28)19-21-42-44(35)37-17-9-8-16-36(37)38-24-29-10-6-7-13-32(29)27-43(38)47(42)34-14-2-1-3-15-34;1-45(2)39-26-30-13-9-10-14-31(30)27-41(39)46(34-15-7-4-8-16-34)40-22-19-33-23-28(17-20-35(33)42(40)45)24-38-43(47)36-21-18-32(25-37(36)44(38)48)29-11-5-3-6-12-29;1-37(2)29-20-23-8-6-7-9-24(23)21-31(29)40(26-10-4-3-5-11-26)30-15-13-25-18-22(12-14-27(25)32(30)37)19-28-35(41)33-34(36(28)42)39-17-16-38-33/h1-27H;3-27H,1-2H3;3-21H,1-2H3/b;38-24-;
InChIKeyJDNZZHITCJMTHH-NTFWGAMMSA-N
XLogP31.31
TPSA137.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.10
LogP ≤ 531.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

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Related Compounds

6-[[10-Quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 155430011
2-[[7-Tert-butyl-10-(4-tert-butylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5,7-dimethyl-10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(10-naphthalen-1-yl-7-trimethylsilylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione;2-[(4,5,10-triphenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 158311018
2-[[7-(3,5-Ditert-butylphenyl)-12,12-dimethylnaphtho[2,1-b][1,5]naphthyridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 89696057
6-[(2,2-Dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 118651460
2-[(8-Naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138551597
6-[[5-(8-Phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 138551599
6-[[12,12-Dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 140875917
2-[(2',7'-Dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 155430966
6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione
CID 155448615
6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione
CID 155448624

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 158885300) is 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(/C=C4/C(=O)c5ccc(-c6ccccc6)cc5C4=O)ccc3c21.CC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21.O=C1C(=Cc2ccc3c4c(ccc3c2)N(c2ccccc2)c2cc3ccccc3cc2-c2ccccc2-4)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is JDNZZHITCJMTHH-NTFWGAMMSA-N. The full InChI is InChI=1S/C46H27NO2.C45H31NO2.C37H25N3O2/c48-45-39-25-30-11-4-5-12-31(30)26-40(39)46(49)41(45)23-28-18-20-35-33(22-28)19-21-42-44(35)37-17-9-8-16-36(37)38-24-29-10-6-7-13-32(29)27-43(38)47(42)34-14-2-1-3-15-34;1-45(2)39-26-30-13-9-10-14-31(30)27-41(39)46(34-15-7-4-8-16-34)40-22-19-33-23-28(17-20-35(33)42(40)45)24-38-43(47)36-21-18-32(25-37(36)44(38)48)29-11-5-3-6-12-29;1-37(2)29-20-23-8-6-7-9-24(23)21-31(29)40(26-10-4-3-5-11-26)30-15-13-25-18-22(12-14-27(25)32(30)37)19-28-35(41)33-34(36(28)42)39-17-16-38-33/h1-27H;3-27H,1-2H3;3-21H,1-2H3/b;38-24-;.
What are the key properties of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 1787.10 g/mol, XLogP of 31.31, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione;(2Z)-2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]-5-phenylindene-1,3-dione;2-[(18-phenyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9(14),10,12,15,19,21,23,25-tridecaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 158885300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).