acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride

C112H84Cl2O6 — CID 160896835

IUPACacenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride
SMILESC.C.C1=Cc2cccc3cccc1c23.Cl.Cl.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.O=C1CCC(=O)CC1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1
InChIInChI=1S/C38H22.C27H16O.C15H14O.C12H6O2.C12H8.C6H8O2.2CH4.2ClH/c1-3-11-25(12-4-1)33-35-27-19-7-15-23-17-9-21-29(31(23)27)37(35)34(26-13-5-2-6-14-26)38-30-22-10-18-24-16-8-20-28(32(24)30)36(33)38;28-27-23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26(25)24(27)19-11-5-2-6-12-19;16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;7-5-1-2-6(8)4-3-5;;;;/h1-22H;1-16H;1-10H,11-12H2;1-6H;1-8H;1-4H2;2*1H4;2*1H
InChIKeyUDBABHGGXDRRIO-UHFFFAOYSA-N
MW1596.80 g/mol
LogP28.47
Rot. Bonds8

About acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride

acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride (PubChem CID 160896835) has the molecular formula C112H84Cl2O6 and a molecular weight of 1596.80 g/mol. Its IUPAC name is acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride.

Molecular Properties

Compound Nameacenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride
PubChem CID160896835
Molecular FormulaC112H84Cl2O6
Molecular Weight1596.80 g/mol
Exact Mass1594.56
IUPAC Nameacenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride
SMILESC.C.C1=Cc2cccc3cccc1c23.Cl.Cl.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.O=C1CCC(=O)CC1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1
InChIInChI=1S/C38H22.C27H16O.C15H14O.C12H6O2.C12H8.C6H8O2.2CH4.2ClH/c1-3-11-25(12-4-1)33-35-27-19-7-15-23-17-9-21-29(31(23)27)37(35)34(26-13-5-2-6-14-26)38-30-22-10-18-24-16-8-20-28(32(24)30)36(33)38;28-27-23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26(25)24(27)19-11-5-2-6-12-19;16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;7-5-1-2-6(8)4-3-5;;;;/h1-22H;1-16H;1-10H,11-12H2;1-6H;1-8H;1-4H2;2*1H4;2*1H
InChIKeyUDBABHGGXDRRIO-UHFFFAOYSA-N
XLogP28.47
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001596.80
LogP ≤ 528.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride?
The IUPAC name of acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride (CID 160896835) is acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride.
What is the SMILES notation for acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride?
The canonical SMILES for acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride is C.C.C1=Cc2cccc3cccc1c23.Cl.Cl.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.O=C1CCC(=O)CC1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1.
What is the InChIKey of acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride?
The InChIKey is UDBABHGGXDRRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22.C27H16O.C15H14O.C12H6O2.C12H8.C6H8O2.2CH4.2ClH/c1-3-11-25(12-4-1)33-35-27-19-7-15-23-17-9-21-29(31(23)27)37(35)34(26-13-5-2-6-14-26)38-30-22-10-18-24-16-8-20-28(32(24)30)36(33)38;28-27-23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26(25)24(27)19-11-5-2-6-12-19;16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;7-5-1-2-6(8)4-3-5;;;;/h1-22H;1-16H;1-10H,11-12H2;1-6H;1-8H;1-4H2;2*1H4;2*1H.
What are the key properties of acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride?
acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride has a molecular weight of 1596.80 g/mol, XLogP of 28.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride is sourced from PubChem (CID 160896835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).