6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane

C79H94N6O11 — CID 159866913

IUPAC6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC)C3=O.C[N+](=O)[O-].C[N+](=O)[O-].O=C1C=CC(C2C=CC(=O)C=C2)C=C1.O=C1c2ccccc2-c2ccccc21.[C-]#[N+]C(C#N)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H14N2O4.C16H8N2.C13H8O.C12H10O2.6C3H8.2CH3NO2/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22;1-18-15(10-17)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;6*1-3-2;2*1-2(3)4/h5-8H,3-4H2,1-2H3;2-9H;1-8H;1-10H;6*3H2,1-2H3;2*1H3
InChIKeyNRVOPEBJVWZZMV-UHFFFAOYSA-N
MW1303.65 g/mol
LogP18.73
Rot. Bonds3

About 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane

6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane (PubChem CID 159866913) has the molecular formula C79H94N6O11 and a molecular weight of 1303.65 g/mol. Its IUPAC name is 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane.

Molecular Properties

Compound Name6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane
PubChem CID159866913
Molecular FormulaC79H94N6O11
Molecular Weight1303.65 g/mol
Exact Mass1302.70
IUPAC Name6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC)C3=O.C[N+](=O)[O-].C[N+](=O)[O-].O=C1C=CC(C2C=CC(=O)C=C2)C=C1.O=C1c2ccccc2-c2ccccc21.[C-]#[N+]C(C#N)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H14N2O4.C16H8N2.C13H8O.C12H10O2.6C3H8.2CH3NO2/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22;1-18-15(10-17)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;6*1-3-2;2*1-2(3)4/h5-8H,3-4H2,1-2H3;2-9H;1-8H;1-10H;6*3H2,1-2H3;2*1H3
InChIKeyNRVOPEBJVWZZMV-UHFFFAOYSA-N
XLogP18.73
TPSA240.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.65
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane with MolForge

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Related Compounds

6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 160765942
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58709206
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
6-ethyl-6-aza-13-azanidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;yttrium
CID 58704992
6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione
CID 175028742
S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
CID 21040492
ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane
CID 165095796
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
anthracene-9,10-dione;propane
CID 162068050
7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-ethyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159800215
ethanamine;13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 159800155

Frequently Asked Questions

What is the IUPAC name of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane?
The IUPAC name of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane (CID 159866913) is 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane.
What is the SMILES notation for 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane?
The canonical SMILES for 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane is CCC.CCC.CCC.CCC.CCC.CCC.CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC)C3=O.C[N+](=O)[O-].C[N+](=O)[O-].O=C1C=CC(C2C=CC(=O)C=C2)C=C1.O=C1c2ccccc2-c2ccccc21.[C-]#[N+]C(C#N)=C1c2ccccc2-c2ccccc21.
What is the InChIKey of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane?
The InChIKey is NRVOPEBJVWZZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4.C16H8N2.C13H8O.C12H10O2.6C3H8.2CH3NO2/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22;1-18-15(10-17)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;6*1-3-2;2*1-2(3)4/h5-8H,3-4H2,1-2H3;2-9H;1-8H;1-10H;6*3H2,1-2H3;2*1H3.
What are the key properties of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane?
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane has a molecular weight of 1303.65 g/mol, XLogP of 18.73, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane is sourced from PubChem (CID 159866913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).