tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane

C50H50N8O8Si2 — CID 122226167

IUPACtri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1cc2c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc3c3cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c5nc6cc([N+](=O)[O-])c([N+](=O)[O-])cc6nc5c(c1)c2c34)(C(C)C)C(C)C
InChIInChI=1S/C50H50N8O8Si2/c1-25(2)67(26(3)4,27(5)6)15-13-31-17-33-45-34(18-31)48-50(54-40-24-44(58(65)66)42(56(61)62)22-38(40)52-48)36-20-32(14-16-68(28(7)8,29(9)10)30(11)12)19-35(46(36)45)49-47(33)51-37-21-41(55(59)60)43(57(63)64)23-39(37)53-49/h17-30H,1-12H3
InChIKeyWXDHVIGGLBSADV-UHFFFAOYSA-N
MW947.17 g/mol
LogP13.55
Rot. Bonds10

About tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane

tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane (PubChem CID 122226167) has the molecular formula C50H50N8O8Si2 and a molecular weight of 947.17 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane
PubChem CID122226167
Molecular FormulaC50H50N8O8Si2
Molecular Weight947.17 g/mol
Exact Mass946.33
IUPAC Nametri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1cc2c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc3c3cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c5nc6cc([N+](=O)[O-])c([N+](=O)[O-])cc6nc5c(c1)c2c34)(C(C)C)C(C)C
InChIInChI=1S/C50H50N8O8Si2/c1-25(2)67(26(3)4,27(5)6)15-13-31-17-33-45-34(18-31)48-50(54-40-24-44(58(65)66)42(56(61)62)22-38(40)52-48)36-20-32(14-16-68(28(7)8,29(9)10)30(11)12)19-35(46(36)45)49-47(33)51-37-21-41(55(59)60)43(57(63)64)23-39(37)53-49/h17-30H,1-12H3
InChIKeyWXDHVIGGLBSADV-UHFFFAOYSA-N
XLogP13.55
TPSA224.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.17
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane
CID 140863836
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
disodium;6,7-dinitroquinoxaline-2,3-diolate
CID 172966637
tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane
CID 58410794
tri(propan-2-yl)-[2-[7,30,41-tris[2-tri(propan-2-yl)silylethynyl]-5,9,16,20,28,32,39,43-octazaundecacyclo[24.20.0.03,24.04,21.06,19.08,17.010,15.027,44.029,42.031,40.033,38]hexatetraconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37,39,41,43,45-tricosaen-18-yl]ethynyl]silane
CID 177401292
2-(1-methyl-6-nitroindol-2-yl)ethynyl-tri(propan-2-yl)silane
CID 134946923
1,2,3-trinitrophenazine
CID 175246743
tri(propan-2-yl)-[2-[6-[2-tri(propan-2-yl)silylethynyl]-7,12-dihydroquinoxalino[2,3-b]phenazin-13-yl]ethynyl]silane
CID 101466657
2-N,2-N,3-N,3-N-tetraethyl-6,7-dinitroquinoxaline-2,3-diamine
CID 3834910
tri(propan-2-yl)-[2-[19-[2-tri(propan-2-yl)silylethynyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-7-yl]ethynyl]silane
CID 70938411
tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-6-yl]ethynyl]silane
CID 102459339
6,7-dinitroquinoxaline
CID 2724608

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane (CID 122226167) is tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane is CC(C)[Si](C#Cc1cc2c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc3c3cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c5nc6cc([N+](=O)[O-])c([N+](=O)[O-])cc6nc5c(c1)c2c34)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane?
The InChIKey is WXDHVIGGLBSADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N8O8Si2/c1-25(2)67(26(3)4,27(5)6)15-13-31-17-33-45-34(18-31)48-50(54-40-24-44(58(65)66)42(56(61)62)22-38(40)52-48)36-20-32(14-16-68(28(7)8,29(9)10)30(11)12)19-35(46(36)45)49-47(33)51-37-21-41(55(59)60)43(57(63)64)23-39(37)53-49/h17-30H,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane?
tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane has a molecular weight of 947.17 g/mol, XLogP of 13.55, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane is sourced from PubChem (CID 122226167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).