tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane

C42H52N2Si2 — CID 171612357

IUPACtri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2cc3ccncc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cnccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H52N2Si2/c1-27(2)45(28(3)4,29(5)6)19-15-37-39-21-33-13-17-43-25-35(33)23-41(39)38(16-20-46(30(7)8,31(9)10)32(11)12)42-24-36-26-44-18-14-34(36)22-40(37)42/h13-14,17-18,21-32H,1-12H3
InChIKeyDMUQJAKPZGMJFA-UHFFFAOYSA-N
MW641.06 g/mol
LogP12.23
Rot. Bonds6

About tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane

tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane (PubChem CID 171612357) has the molecular formula C42H52N2Si2 and a molecular weight of 641.06 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
PubChem CID171612357
Molecular FormulaC42H52N2Si2
Molecular Weight641.06 g/mol
Exact Mass640.37
IUPAC Nametri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2cc3ccncc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cnccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H52N2Si2/c1-27(2)45(28(3)4,29(5)6)19-15-37-39-21-33-13-17-43-25-35(33)23-41(39)38(16-20-46(30(7)8,31(9)10)32(11)12)42-24-36-26-44-18-14-34(36)22-40(37)42/h13-14,17-18,21-32H,1-12H3
InChIKeyDMUQJAKPZGMJFA-UHFFFAOYSA-N
XLogP12.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.06
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
tri(propan-2-yl)-[2-[22-[2-tri(propan-2-yl)silylethynyl]-7-octacyclo[21.7.1.18,12.02,21.04,19.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaenyl]ethynyl]silane
CID 102345338
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
trimethyl-[2-[3-[2-[4-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]-4-pyridinyl]ethynyl]silane
CID 11751469
2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102336484
tri(propan-2-yl)-[2-[4-[2-[3-[2-[3-[2-tri(propan-2-yl)silylethynyl]-4-pyridinyl]ethynyl]phenyl]ethynyl]-3-pyridinyl]ethynyl]silane
CID 56958857
2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430763
tri(propan-2-yl)-[2-[8,9,10,11-tetrafluoro-6-[2-tri(propan-2-yl)silylethynyl]anthra[3,2-g]quinoxalin-13-yl]ethynyl]silane
CID 122224272
2-[2,6-bis(5-naphthalen-2-ylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 102141647
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-[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

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane (CID 171612357) is tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2cc3ccncc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cnccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane?
The InChIKey is DMUQJAKPZGMJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2Si2/c1-27(2)45(28(3)4,29(5)6)19-15-37-39-21-33-13-17-43-25-35(33)23-41(39)38(16-20-46(30(7)8,31(9)10)32(11)12)42-24-36-26-44-18-14-34(36)22-40(37)42/h13-14,17-18,21-32H,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane?
tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane has a molecular weight of 641.06 g/mol, XLogP of 12.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane is sourced from PubChem (CID 171612357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).