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

C38H48N6Si2 — CID 102459339

IUPACtri(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
SMILESCC(C)[Si](C#Cc1cccc2nc3nc4nc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c5nc4nc3nc12)(C(C)C)C(C)C
InChIInChI=1S/C38H48N6Si2/c1-23(2)45(24(3)4,25(5)6)21-19-29-15-13-17-31-33(29)41-37-35(39-31)43-36-38(44-37)42-34-30(16-14-18-32(34)40-36)20-22-46(26(7)8,27(9)10)28(11)12/h13-18,23-28H,1-12H3
InChIKeyGDBPEBYJLSDXDJ-UHFFFAOYSA-N
MW645.02 g/mol
LogP9.81
Rot. Bonds6

About 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

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 (PubChem CID 102459339) has the molecular formula C38H48N6Si2 and a molecular weight of 645.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametri(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
PubChem CID102459339
Molecular FormulaC38H48N6Si2
Molecular Weight645.02 g/mol
Exact Mass644.35
IUPAC Nametri(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
SMILESCC(C)[Si](C#Cc1cccc2nc3nc4nc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c5nc4nc3nc12)(C(C)C)C(C)C
InChIInChI=1S/C38H48N6Si2/c1-23(2)45(24(3)4,25(5)6)21-19-29-15-13-17-31-33(29)41-37-35(39-31)43-36-38(44-37)42-34-30(16-14-18-32(34)40-36)20-22-46(26(7)8,27(9)10)28(11)12/h13-18,23-28H,1-12H3
InChIKeyGDBPEBYJLSDXDJ-UHFFFAOYSA-N
XLogP9.81
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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tri(propan-2-yl)-[2-[8-[8-[8-[2-tri(propan-2-yl)silylethynyl]anthracen-1-yl]anthracen-1-yl]anthracen-1-yl]ethynyl]silane
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tri(propan-2-yl)-[2-[4-[2-[4-[2-[3-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 102510770
14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[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-hexadecaene-6,7,21,22-tetracarbonitrile
CID 122226166
3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-ol
CID 174110724
2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
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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
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#Cc1cccc2nc3nc4nc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c5nc4nc3nc12)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is GDBPEBYJLSDXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6Si2/c1-23(2)45(24(3)4,25(5)6)21-19-29-15-13-17-31-33(29)41-37-35(39-31)43-36-38(44-37)42-34-30(16-14-18-32(34)40-36)20-22-46(26(7)8,27(9)10)28(11)12/h13-18,23-28H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 645.02 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102459339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).