triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane

C72H86N4Si2 — CID 176770741

IUPACtriethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane
SMILESCC[Si](CC)(CC)c1cc2c3c4c(ncc3n3c5c(-c6c(C)cc(C)cc6C)c6c7cc([Si](CC)(CC)CC)cc8c9c%10c(ncc9n(c6c(-c6c(C)cc(C)cc6C)c5c(c1)c23)c87)C(C)(C)CC%10(C)C)C(C)(C)CC4(C)C
InChIInChI=1S/C72H86N4Si2/c1-21-77(22-2,23-3)45-31-47-55-51(35-73-67-61(55)69(13,14)37-71(67,17)18)75-63(47)49(33-45)57-59(53-41(9)27-39(7)28-42(53)10)66-58(60(65(57)75)54-43(11)29-40(8)30-44(54)12)50-34-46(78(24-4,25-5)26-6)32-48-56-52(76(66)64(48)50)36-74-68-62(56)70(15,16)38-72(68,19)20/h27-36H,21-26,37-38H2,1-20H3
InChIKeyHKDIQFKBOGIEKJ-UHFFFAOYSA-N
MW1063.68 g/mol
LogP19.31
Rot. Bonds10

About triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane

triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane (PubChem CID 176770741) has the molecular formula C72H86N4Si2 and a molecular weight of 1063.68 g/mol. Its IUPAC name is triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane.

Molecular Properties

Compound Nametriethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane
PubChem CID176770741
Molecular FormulaC72H86N4Si2
Molecular Weight1063.68 g/mol
Exact Mass1062.64
IUPAC Nametriethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane
SMILESCC[Si](CC)(CC)c1cc2c3c4c(ncc3n3c5c(-c6c(C)cc(C)cc6C)c6c7cc([Si](CC)(CC)CC)cc8c9c%10c(ncc9n(c6c(-c6c(C)cc(C)cc6C)c5c(c1)c23)c87)C(C)(C)CC%10(C)C)C(C)(C)CC4(C)C
InChIInChI=1S/C72H86N4Si2/c1-21-77(22-2,23-3)45-31-47-55-51(35-73-67-61(55)69(13,14)37-71(67,17)18)75-63(47)49(33-45)57-59(53-41(9)27-39(7)28-42(53)10)66-58(60(65(57)75)54-43(11)29-40(8)30-44(54)12)50-34-46(78(24-4,25-5)26-6)32-48-56-52(76(66)64(48)50)36-74-68-62(56)70(15,16)38-72(68,19)20/h27-36H,21-26,37-38H2,1-20H3
InChIKeyHKDIQFKBOGIEKJ-UHFFFAOYSA-N
XLogP19.31
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.68
LogP ≤ 519.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane?
The IUPAC name of triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane (CID 176770741) is triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane.
What is the SMILES notation for triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane?
The canonical SMILES for triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane is CC[Si](CC)(CC)c1cc2c3c4c(ncc3n3c5c(-c6c(C)cc(C)cc6C)c6c7cc([Si](CC)(CC)CC)cc8c9c%10c(ncc9n(c6c(-c6c(C)cc(C)cc6C)c5c(c1)c23)c87)C(C)(C)CC%10(C)C)C(C)(C)CC4(C)C.
What is the InChIKey of triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane?
The InChIKey is HKDIQFKBOGIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86N4Si2/c1-21-77(22-2,23-3)45-31-47-55-51(35-73-67-61(55)69(13,14)37-71(67,17)18)75-63(47)49(33-45)57-59(53-41(9)27-39(7)28-42(53)10)66-58(60(65(57)75)54-43(11)29-40(8)30-44(54)12)50-34-46(78(24-4,25-5)26-6)32-48-56-52(76(66)64(48)50)36-74-68-62(56)70(15,16)38-72(68,19)20/h27-36H,21-26,37-38H2,1-20H3.
What are the key properties of triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane?
triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane has a molecular weight of 1063.68 g/mol, XLogP of 19.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[10,10,12,12,28,28,30,30-octamethyl-35-triethylsilyl-3,21-bis(2,4,6-trimethylphenyl)-5,8,23,26-tetrazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24,26,31,33(37),34-pentadecaen-17-yl]silane is sourced from PubChem (CID 176770741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).