acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane

C123H81N7O6 — CID 158824178

IUPACacenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane
SMILESC.C.C.C.N#Cc1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccc(C#N)cc3)c3c6cccc7cccc(c23)c76)c54)cc1.N#Cc1ccc(C2=C3C(=C(c4ccc(C#N)cc4)C2=O)c2cccc4cccc3c24)cc1.Nc1c(OC=O)cc2c3c(cccc13)-c1ccccc1-2.O=C1C(=O)c2cccc3cccc1c23.[C-]#[N+]c1ccc(CC(=O)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C44H22N2.C29H14N2O.C17H12N2O.C17H11NO2.C12H6O2.4CH4/c45-23-25-14-18-28(19-15-25)39-37-22-36-31-9-2-1-8-30(31)32-10-5-13-35(41(32)36)42(37)40(29-20-16-26(24-46)17-21-29)44-34-12-4-7-27-6-3-11-33(38(27)34)43(39)44;30-15-17-7-11-20(12-8-17)25-27-22-5-1-3-19-4-2-6-23(24(19)22)28(27)26(29(25)32)21-13-9-18(16-31)10-14-21;1-19-16-8-6-14(7-9-16)11-17(20)10-13-2-4-15(12-18)5-3-13;18-17-13-7-3-6-12-10-4-1-2-5-11(10)14(16(12)13)8-15(17)20-9-19;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;;;;/h1-22H;1-14H;2-9H,10-11H2;1-9H,18H2;1-6H;4*1H4
InChIKeyIWGBITCQMSOLNV-UHFFFAOYSA-N
MW1753.04 g/mol
LogP29.54
Rot. Bonds10

About acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane

acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane (PubChem CID 158824178) has the molecular formula C123H81N7O6 and a molecular weight of 1753.04 g/mol. Its IUPAC name is acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane.

Molecular Properties

Compound Nameacenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane
PubChem CID158824178
Molecular FormulaC123H81N7O6
Molecular Weight1753.04 g/mol
Exact Mass1751.62
IUPAC Nameacenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane
SMILESC.C.C.C.N#Cc1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccc(C#N)cc3)c3c6cccc7cccc(c23)c76)c54)cc1.N#Cc1ccc(C2=C3C(=C(c4ccc(C#N)cc4)C2=O)c2cccc4cccc3c24)cc1.Nc1c(OC=O)cc2c3c(cccc13)-c1ccccc1-2.O=C1C(=O)c2cccc3cccc1c23.[C-]#[N+]c1ccc(CC(=O)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C44H22N2.C29H14N2O.C17H12N2O.C17H11NO2.C12H6O2.4CH4/c45-23-25-14-18-28(19-15-25)39-37-22-36-31-9-2-1-8-30(31)32-10-5-13-35(41(32)36)42(37)40(29-20-16-26(24-46)17-21-29)44-34-12-4-7-27-6-3-11-33(38(27)34)43(39)44;30-15-17-7-11-20(12-8-17)25-27-22-5-1-3-19-4-2-6-23(24(19)22)28(27)26(29(25)32)21-13-9-18(16-31)10-14-21;1-19-16-8-6-14(7-9-16)11-17(20)10-13-2-4-15(12-18)5-3-13;18-17-13-7-3-6-12-10-4-1-2-5-11(10)14(16(12)13)8-15(17)20-9-19;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;;;;/h1-22H;1-14H;2-9H,10-11H2;1-9H,18H2;1-6H;4*1H4
InChIKeyIWGBITCQMSOLNV-UHFFFAOYSA-N
XLogP29.54
TPSA243.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.04
LogP ≤ 529.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane with MolForge

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Related Compounds

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
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
3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile
CID 156680894
3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile
CID 156680891
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
4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile
CID 155283408
4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
CID 123275587
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
3,15-bis[3,5-di(propan-2-yl)phenyl]octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546769
3-[4-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;4-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;4-[4-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;5-[6-[2-(4-isocyanophenyl)phenyl]naphthalen-2-yl]benzo[c]phenanthrene;4-(8-phenylbenzo[c]phenanthren-5-yl)benzonitrile
CID 159499972
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381

Frequently Asked Questions

What is the IUPAC name of acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane?
The IUPAC name of acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane (CID 158824178) is acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane.
What is the SMILES notation for acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane?
The canonical SMILES for acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane is C.C.C.C.N#Cc1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccc(C#N)cc3)c3c6cccc7cccc(c23)c76)c54)cc1.N#Cc1ccc(C2=C3C(=C(c4ccc(C#N)cc4)C2=O)c2cccc4cccc3c24)cc1.Nc1c(OC=O)cc2c3c(cccc13)-c1ccccc1-2.O=C1C(=O)c2cccc3cccc1c23.[C-]#[N+]c1ccc(CC(=O)Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane?
The InChIKey is IWGBITCQMSOLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N2.C29H14N2O.C17H12N2O.C17H11NO2.C12H6O2.4CH4/c45-23-25-14-18-28(19-15-25)39-37-22-36-31-9-2-1-8-30(31)32-10-5-13-35(41(32)36)42(37)40(29-20-16-26(24-46)17-21-29)44-34-12-4-7-27-6-3-11-33(38(27)34)43(39)44;30-15-17-7-11-20(12-8-17)25-27-22-5-1-3-19-4-2-6-23(24(19)22)28(27)26(29(25)32)21-13-9-18(16-31)10-14-21;1-19-16-8-6-14(7-9-16)11-17(20)10-13-2-4-15(12-18)5-3-13;18-17-13-7-3-6-12-10-4-1-2-5-11(10)14(16(12)13)8-15(17)20-9-19;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;;;;/h1-22H;1-14H;2-9H,10-11H2;1-9H,18H2;1-6H;4*1H4.
What are the key properties of acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane?
acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane has a molecular weight of 1753.04 g/mol, XLogP of 29.54, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene-1,2-dione;(3-aminofluoranthen-2-yl) formate;4-[3-(4-cyanophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile;4-[9-(4-cyanophenyl)-8-oxocyclopenta[a]acenaphthylen-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-2-oxopropyl]benzonitrile;methane is sourced from PubChem (CID 158824178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).