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

C30H24N2O2SeSi — CID 165155660

IUPAC2-[(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
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ncccc3[Si](C)(C)c3cccc1c32
InChIInChI=1S/C30H24N2O2SeSi/c1-30(2)21-11-7-12-23-25(21)32(28-24(36(23,3)4)13-8-14-31-28)29-22(30)16-17(35-29)15-20-26(33)18-9-5-6-10-19(18)27(20)34/h5-16H,1-4H3
InChIKeyKYYRZDGRQSSBMP-UHFFFAOYSA-N
MW551.58 g/mol
LogP4.85
Rot. Bonds1

About 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

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 (PubChem CID 165155660) has the molecular formula C30H24N2O2SeSi and a molecular weight of 551.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID165155660
Molecular FormulaC30H24N2O2SeSi
Molecular Weight551.58 g/mol
Exact Mass552.08
IUPAC Name2-[(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
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ncccc3[Si](C)(C)c3cccc1c32
InChIInChI=1S/C30H24N2O2SeSi/c1-30(2)21-11-7-12-23-25(21)32(28-24(36(23,3)4)13-8-14-31-28)29-22(30)16-17(35-29)15-20-26(33)18-9-5-6-10-19(18)27(20)34/h5-16H,1-4H3
InChIKeyKYYRZDGRQSSBMP-UHFFFAOYSA-N
XLogP4.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.85
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-[(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 with MolForge

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Related Compounds

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
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-[(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
2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione
CID 167578198
5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 165155646
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
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
1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 164973971
2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione
CID 172506343
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
2-[(8,8,14,14,22,22-hexamethyl-11-trimethylsilyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 140875930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ncccc3[Si](C)(C)c3cccc1c32.
What is the InChIKey of 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?
The InChIKey is KYYRZDGRQSSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2SeSi/c1-30(2)21-11-7-12-23-25(21)32(28-24(36(23,3)4)13-8-14-31-28)29-22(30)16-17(35-29)15-20-26(33)18-9-5-6-10-19(18)27(20)34/h5-16H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 551.58 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165155660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).