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

C82H98N8Si4 — CID 177401292

IUPACtri(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
SMILESCC(C)[Si](C#Cc1c2nc3ccccc3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4cc5c(ccc6nc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c8nc9ccccc9nc8c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7nc65)cc43)nc12)(C(C)C)C(C)C
InChIInChI=1S/C82H98N8Si4/c1-47(2)91(48(3)4,49(5)6)41-37-61-75-77(85-69-31-27-25-29-67(69)83-75)63(39-43-93(53(13)14,54(15)16)55(17)18)81-79(61)87-71-35-33-59-46-66-60(45-65(59)73(71)89-81)34-36-72-74(66)90-82-64(40-44-94(56(19)20,57(21)22)58(23)24)78-76(84-68-30-26-28-32-70(68)86-78)62(80(82)88-72)38-42-92(50(7)8,51(9)10)52(11)12/h25-36,45-58H,1-24H3
InChIKeyTXYWBWXRZGRIQX-UHFFFAOYSA-N
MW1308.09 g/mol
LogP22.66
Rot. Bonds12

About 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

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 (PubChem CID 177401292) has the molecular formula C82H98N8Si4 and a molecular weight of 1308.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametri(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
PubChem CID177401292
Molecular FormulaC82H98N8Si4
Molecular Weight1308.09 g/mol
Exact Mass1306.70
IUPAC Nametri(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
SMILESCC(C)[Si](C#Cc1c2nc3ccccc3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4cc5c(ccc6nc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c8nc9ccccc9nc8c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7nc65)cc43)nc12)(C(C)C)C(C)C
InChIInChI=1S/C82H98N8Si4/c1-47(2)91(48(3)4,49(5)6)41-37-61-75-77(85-69-31-27-25-29-67(69)83-75)63(39-43-93(53(13)14,54(15)16)55(17)18)81-79(61)87-71-35-33-59-46-66-60(45-65(59)73(71)89-81)34-36-72-74(66)90-82-64(40-44-94(56(19)20,57(21)22)58(23)24)78-76(84-68-30-26-28-32-70(68)86-78)62(80(82)88-72)38-42-92(50(7)8,51(9)10)52(11)12/h25-36,45-58H,1-24H3
InChIKeyTXYWBWXRZGRIQX-UHFFFAOYSA-N
XLogP22.66
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.09
LogP ≤ 522.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 101466657
15,26-bis[2-tri(propan-2-yl)silylethynyl]-2,13-diazahexacyclo[12.12.0.03,12.05,10.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-7,8-dicarbonitrile
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CID 141495098
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane
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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-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
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trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 87137313
6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione
CID 122384467
tri(propan-2-yl)-[2-[12-[2-tri(propan-2-yl)silylethynyl]-6,16-diselenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]silane
CID 140861271
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#Cc1c2nc3ccccc3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4cc5c(ccc6nc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c8nc9ccccc9nc8c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7nc65)cc43)nc12)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is TXYWBWXRZGRIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H98N8Si4/c1-47(2)91(48(3)4,49(5)6)41-37-61-75-77(85-69-31-27-25-29-67(69)83-75)63(39-43-93(53(13)14,54(15)16)55(17)18)81-79(61)87-71-35-33-59-46-66-60(45-65(59)73(71)89-81)34-36-72-74(66)90-82-64(40-44-94(56(19)20,57(21)22)58(23)24)78-76(84-68-30-26-28-32-70(68)86-78)62(80(82)88-72)38-42-92(50(7)8,51(9)10)52(11)12/h25-36,45-58H,1-24H3.
What are the key properties of 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?
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 has a molecular weight of 1308.09 g/mol, XLogP of 22.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177401292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).