acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane

C94H65Br2NO6 — CID 158345850

IUPACacenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane
SMILESBrc1cccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c12)-c1cccc2cccc-3c12.C.Nc1c(Br)cccc1OC=O.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13
InChIInChI=1S/C32H19Br.C27H16O.C15H14O.C12H6O2.C7H6BrNO2.CH4/c33-26-19-9-18-25-28(21-10-3-1-4-11-21)31-23-16-7-14-20-15-8-17-24(27(20)23)32(31)29(30(25)26)22-12-5-2-6-13-22;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;8-5-2-1-3-6(7(5)9)11-4-10;/h1-19H;1-16H;1-10H,11-12H2;1-6H;1-4H,9H2;1H4
InChIKeyGRSMGBHSVMIIEV-UHFFFAOYSA-N
MW1464.36 g/mol
LogP23.46
Rot. Bonds10

About acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane

acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane (PubChem CID 158345850) has the molecular formula C94H65Br2NO6 and a molecular weight of 1464.36 g/mol. Its IUPAC name is acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane.

Molecular Properties

Compound Nameacenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane
PubChem CID158345850
Molecular FormulaC94H65Br2NO6
Molecular Weight1464.36 g/mol
Exact Mass1461.32
IUPAC Nameacenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane
SMILESBrc1cccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c12)-c1cccc2cccc-3c12.C.Nc1c(Br)cccc1OC=O.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13
InChIInChI=1S/C32H19Br.C27H16O.C15H14O.C12H6O2.C7H6BrNO2.CH4/c33-26-19-9-18-25-28(21-10-3-1-4-11-21)31-23-16-7-14-20-15-8-17-24(27(20)23)32(31)29(30(25)26)22-12-5-2-6-13-22;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;8-5-2-1-3-6(7(5)9)11-4-10;/h1-19H;1-16H;1-10H,11-12H2;1-6H;1-4H,9H2;1H4
InChIKeyGRSMGBHSVMIIEV-UHFFFAOYSA-N
XLogP23.46
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001464.36
LogP ≤ 523.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane with MolForge

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Related Compounds

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
acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene
CID 160816577
8-methoxy-7,12-diphenylbenzo[k]fluoranthene
CID 151612057
8-methyl-7,12-diphenylbenzo[k]fluoranthene
CID 154225816
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
CID 118038191
1-naphthalen-1-yl-3-phenylpropan-2-one
CID 5314621
15-tetracyclo[8.6.0.02,7.011,16]hexadeca-1(10),2,4,6,8,11(16),12,14-octaenyl formate
CID 91073477
1-bromo-7,8,9,10-tetraphenylfluoranthene
CID 151551095
7-chloro-12-phenylbenzo[k]fluoranthene
CID 15211989
6-(9,10-diphenylanthracen-1-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535115
8-(8-formyloxynaphthalen-1-yl)naphthalene-1-carboxylic acid
CID 167424646

Frequently Asked Questions

What is the IUPAC name of acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane?
The IUPAC name of acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane (CID 158345850) is acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane.
What is the SMILES notation for acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane?
The canonical SMILES for acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane is Brc1cccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c12)-c1cccc2cccc-3c12.C.Nc1c(Br)cccc1OC=O.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.
What is the InChIKey of acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane?
The InChIKey is GRSMGBHSVMIIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Br.C27H16O.C15H14O.C12H6O2.C7H6BrNO2.CH4/c33-26-19-9-18-25-28(21-10-3-1-4-11-21)31-23-16-7-14-20-15-8-17-24(27(20)23)32(31)29(30(25)26)22-12-5-2-6-13-22;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;8-5-2-1-3-6(7(5)9)11-4-10;/h1-19H;1-16H;1-10H,11-12H2;1-6H;1-4H,9H2;1H4.
What are the key properties of acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane?
acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane has a molecular weight of 1464.36 g/mol, XLogP of 23.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane is sourced from PubChem (CID 158345850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).