2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C98H65N3O4S — CID 155430391

IUPAC2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc2c(s1)N(c1c(C)cc(Cc3cccc4c3-c3ccccc3C43c4cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc4N(c4ccccc4)c4ccc(-c5ccccn5)cc43)cc1C)c1ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc1Cc1ccccc1-c1ccccc1C2
InChIInChI=1S/C98H65N3O4S/c1-57-42-62(43-58(2)92(57)101-88-38-35-60(47-81-93(102)77-52-63-20-7-8-21-64(63)53-78(77)94(81)103)45-71(88)50-67-24-11-13-29-74(67)75-30-14-12-25-68(75)51-72-44-59(3)106-97(72)101)46-70-26-19-33-84-91(70)76-31-15-16-32-83(76)98(84)85-49-61(48-82-95(104)79-54-65-22-9-10-23-66(65)55-80(79)96(82)105)36-39-89(85)100(73-27-5-4-6-28-73)90-40-37-69(56-86(90)98)87-34-17-18-41-99-87/h4-45,47-49,52-56H,46,50-51H2,1-3H3
InChIKeyGXLIZJSQCOYYJH-UHFFFAOYSA-N
MW1380.68 g/mol
LogP23.34
Rot. Bonds7

About 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 155430391) has the molecular formula C98H65N3O4S and a molecular weight of 1380.68 g/mol. Its IUPAC name is 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID155430391
Molecular FormulaC98H65N3O4S
Molecular Weight1380.68 g/mol
Exact Mass1379.47
IUPAC Name2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc2c(s1)N(c1c(C)cc(Cc3cccc4c3-c3ccccc3C43c4cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc4N(c4ccccc4)c4ccc(-c5ccccn5)cc43)cc1C)c1ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc1Cc1ccccc1-c1ccccc1C2
InChIInChI=1S/C98H65N3O4S/c1-57-42-62(43-58(2)92(57)101-88-38-35-60(47-81-93(102)77-52-63-20-7-8-21-64(63)53-78(77)94(81)103)45-71(88)50-67-24-11-13-29-74(67)75-30-14-12-25-68(75)51-72-44-59(3)106-97(72)101)46-70-26-19-33-84-91(70)76-31-15-16-32-83(76)98(84)85-49-61(48-82-95(104)79-54-65-22-9-10-23-66(65)55-80(79)96(82)105)36-39-89(85)100(73-27-5-4-6-28-73)90-40-37-69(56-86(90)98)87-34-17-18-41-99-87/h4-45,47-49,52-56H,46,50-51H2,1-3H3
InChIKeyGXLIZJSQCOYYJH-UHFFFAOYSA-N
XLogP23.34
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001380.68
LogP ≤ 523.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 155430391) is 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cc2c(s1)N(c1c(C)cc(Cc3cccc4c3-c3ccccc3C43c4cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc4N(c4ccccc4)c4ccc(-c5ccccn5)cc43)cc1C)c1ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc1Cc1ccccc1-c1ccccc1C2.
What is the InChIKey of 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GXLIZJSQCOYYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H65N3O4S/c1-57-42-62(43-58(2)92(57)101-88-38-35-60(47-81-93(102)77-52-63-20-7-8-21-64(63)53-78(77)94(81)103)45-71(88)50-67-24-11-13-29-74(67)75-30-14-12-25-68(75)51-72-44-59(3)106-97(72)101)46-70-26-19-33-84-91(70)76-31-15-16-32-83(76)98(84)85-49-61(48-82-95(104)79-54-65-22-9-10-23-66(65)55-80(79)96(82)105)36-39-89(85)100(73-27-5-4-6-28-73)90-40-37-69(56-86(90)98)87-34-17-18-41-99-87/h4-45,47-49,52-56H,46,50-51H2,1-3H3.
What are the key properties of 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 1380.68 g/mol, XLogP of 23.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[4-[[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10-phenyl-7-pyridin-2-ylspiro[acridine-9,9'-fluorene]-4'-yl]methyl]-2,6-dimethylphenyl]-11-methyl-12-thia-14-azapentacyclo[20.4.0.02,7.09,13.015,20]hexacosa-1(26),2,4,6,9(13),10,15(20),16,18,22,24-undecaen-18-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 155430391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).