2-[(13,13-dimethyl-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

C28H20N2O2SeSi — CID 165155653

IUPAC2-[(13,13-dimethyl-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
SMILESC[Si]1(C)c2cccnc2N2c3[se]c(C=C4C(=O)c5ccccc5C4=O)cc3Cc3cccc1c32
InChIInChI=1S/C28H20N2O2SeSi/c1-34(2)22-10-5-7-16-13-17-14-18(15-21-25(31)19-8-3-4-9-20(19)26(21)32)33-28(17)30(24(16)22)27-23(34)11-6-12-29-27/h3-12,14-15H,13H2,1-2H3
InChIKeyMQUMAQLSFZPJBE-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.11
Rot. Bonds1

About 2-[(13,13-dimethyl-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

2-[(13,13-dimethyl-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 (PubChem CID 165155653) has the molecular formula C28H20N2O2SeSi and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[(13,13-dimethyl-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.

Molecular Properties

Compound Name2-[(13,13-dimethyl-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
PubChem CID165155653
Molecular FormulaC28H20N2O2SeSi
Molecular Weight523.53 g/mol
Exact Mass524.05
IUPAC Name2-[(13,13-dimethyl-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
SMILESC[Si]1(C)c2cccnc2N2c3[se]c(C=C4C(=O)c5ccccc5C4=O)cc3Cc3cccc1c32
InChIInChI=1S/C28H20N2O2SeSi/c1-34(2)22-10-5-7-16-13-17-14-18(15-21-25(31)19-8-3-4-9-20(19)26(21)32)33-28(17)30(24(16)22)27-23(34)11-6-12-29-27/h3-12,14-15H,13H2,1-2H3
InChIKeyMQUMAQLSFZPJBE-UHFFFAOYSA-N
XLogP4.11
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(13,13-dimethyl-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 with MolForge

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Related Compounds

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
2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione
CID 167578198
1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 167622182
1,26-diazaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 167548940
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
1,33-diazanonacyclo[21.11.1.02,21.05,20.07,19.09,17.010,15.027,35.029,34]pentatriaconta-2(21),3,5(20),7,9(17),10,12,14,18,23,25,27(35),29(34),30,32-pentadecaene
CID 167649444
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
5-[[5-[10,10-di(propan-2-yl)benzo[b][1,4]benzazasilin-5-yl]selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione
CID 140821962
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
5-[[5-(8,8-dimethyl-4,12-dithia-2-aza-8-silatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione;5-[[5-(4,4-dimethylthieno[2,3-b][1,4]benzazasilin-9-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione;5-[[5-(2,2-dimethyl-4,9,14-triaza-2-silatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione;5-[[5-[10,10-di(propan-2-yl)benzo[b][1,4]benzazasilin-5-yl]selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione;5-[[5-(10-methyl-10-phenylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]methylidene]cyclopenta[c]selenophene-4,6-dione;5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-siletane]-5-ylselenophen-2-yl)methylidene]cyclopenta[c]selenophene-4,6-dione
CID 161098975
10-[3-[2-(9H-acridin-10-yl)-3-pyridinyl]-2-pyridinyl]-9H-acridine
CID 140910342
1,26-diazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167534650

Frequently Asked Questions

What is the IUPAC name of 2-[(13,13-dimethyl-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?
The IUPAC name of 2-[(13,13-dimethyl-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 165155653) is 2-[(13,13-dimethyl-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.
What is the SMILES notation for 2-[(13,13-dimethyl-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?
The canonical SMILES for 2-[(13,13-dimethyl-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 is C[Si]1(C)c2cccnc2N2c3[se]c(C=C4C(=O)c5ccccc5C4=O)cc3Cc3cccc1c32.
What is the InChIKey of 2-[(13,13-dimethyl-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?
The InChIKey is MQUMAQLSFZPJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2SeSi/c1-34(2)22-10-5-7-16-13-17-14-18(15-21-25(31)19-8-3-4-9-20(19)26(21)32)33-28(17)30(24(16)22)27-23(34)11-6-12-29-27/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 2-[(13,13-dimethyl-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?
2-[(13,13-dimethyl-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 has a molecular weight of 523.53 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13,13-dimethyl-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 is sourced from PubChem (CID 165155653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).