2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione

C33H21NO2Se — CID 159879753

IUPAC2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ccccc3-c3cccc4ccc1c2c34
InChIInChI=1S/C33H21NO2Se/c1-33(2)25-15-14-18-8-7-12-21-20-9-5-6-13-27(20)34(29(25)28(18)21)32-26(33)17-19(37-32)16-24-30(35)22-10-3-4-11-23(22)31(24)36/h3-17H,1-2H3
InChIKeyLDSSJKBVMZCBBT-UHFFFAOYSA-N
MW542.50 g/mol
LogP7.45
Rot. Bonds1

About 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione

2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione (PubChem CID 159879753) has the molecular formula C33H21NO2Se and a molecular weight of 542.50 g/mol. Its IUPAC name is 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione
PubChem CID159879753
Molecular FormulaC33H21NO2Se
Molecular Weight542.50 g/mol
Exact Mass543.07
IUPAC Name2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ccccc3-c3cccc4ccc1c2c34
InChIInChI=1S/C33H21NO2Se/c1-33(2)25-15-14-18-8-7-12-21-20-9-5-6-13-27(20)34(29(25)28(18)21)32-26(33)17-19(37-32)16-24-30(35)22-10-3-4-11-23(22)31(24)36/h3-17H,1-2H3
InChIKeyLDSSJKBVMZCBBT-UHFFFAOYSA-N
XLogP7.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
CID 161136012
2-[(7,7-dimethyl-3-selena-13-tellura-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
CID 160708281
2-[(7,7,13,13-tetramethyl-3-selena-1,18-diaza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dione
CID 165155660
12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
CID 156523721
5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 164816591
5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione
CID 140821941
5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 164816582
5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 164816588
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
CID 164977330
2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione
CID 166677713
2-[[7,7-dimethyl-12-(4-methylphenyl)naphtho[1,2-b]quinolin-9-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355556
1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 168801088

Frequently Asked Questions

What is the IUPAC name of 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione (CID 159879753) is 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ccccc3-c3cccc4ccc1c2c34.
What is the InChIKey of 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione?
The InChIKey is LDSSJKBVMZCBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO2Se/c1-33(2)25-15-14-18-8-7-12-21-20-9-5-6-13-27(20)34(29(25)28(18)21)32-26(33)17-19(37-32)16-24-30(35)22-10-3-4-11-23(22)31(24)36/h3-17H,1-2H3.
What are the key properties of 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione?
2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione has a molecular weight of 542.50 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 159879753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).