tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane

C68H98N4S2Si2 — CID 59467648

IUPACtri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane
SMILESCCCC(CCC)[Si](C#Cc1c2nc3cc4ccsc4cc3nc2c(C#C[Si](C(CCC)CCC)(C(CCC)CCC)C(CCC)CCC)c2nc3cc4ccsc4cc3nc12)(C(CCC)CCC)C(CCC)CCC
InChIInChI=1S/C68H98N4S2Si2/c1-13-25-51(26-14-2)75(52(27-15-3)28-16-4,53(29-17-5)30-18-6)43-39-57-65-68(72-62-48-64-49(37-41-74-64)45-59(62)69-65)58(66-67(57)71-61-47-63-50(38-42-73-63)46-60(61)70-66)40-44-76(54(31-19-7)32-20-8,55(33-21-9)34-22-10)56(35-23-11)36-24-12/h37-38,41-42,45-48,51-56H,13-36H2,1-12H3
InChIKeyKHVPTXCATVXQKT-UHFFFAOYSA-N
MW1091.87 g/mol
LogP22.81
Rot. Bonds30

About tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane

tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane (PubChem CID 59467648) has the molecular formula C68H98N4S2Si2 and a molecular weight of 1091.87 g/mol. Its IUPAC name is tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane
PubChem CID59467648
Molecular FormulaC68H98N4S2Si2
Molecular Weight1091.87 g/mol
Exact Mass1090.68
IUPAC Nametri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane
SMILESCCCC(CCC)[Si](C#Cc1c2nc3cc4ccsc4cc3nc2c(C#C[Si](C(CCC)CCC)(C(CCC)CCC)C(CCC)CCC)c2nc3cc4ccsc4cc3nc12)(C(CCC)CCC)C(CCC)CCC
InChIInChI=1S/C68H98N4S2Si2/c1-13-25-51(26-14-2)75(52(27-15-3)28-16-4,53(29-17-5)30-18-6)43-39-57-65-68(72-62-48-64-49(37-41-74-64)45-59(62)69-65)58(66-67(57)71-61-47-63-50(38-42-73-63)46-60(61)70-66)40-44-76(54(31-19-7)32-20-8,55(33-21-9)34-22-10)56(35-23-11)36-24-12/h37-38,41-42,45-48,51-56H,13-36H2,1-12H3
InChIKeyKHVPTXCATVXQKT-UHFFFAOYSA-N
XLogP22.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.87
LogP ≤ 522.81
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'}

Analyze tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane?
The IUPAC name of tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane (CID 59467648) is tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane.
What is the SMILES notation for tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane?
The canonical SMILES for tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane is CCCC(CCC)[Si](C#Cc1c2nc3cc4ccsc4cc3nc2c(C#C[Si](C(CCC)CCC)(C(CCC)CCC)C(CCC)CCC)c2nc3cc4ccsc4cc3nc12)(C(CCC)CCC)C(CCC)CCC.
What is the InChIKey of tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane?
The InChIKey is KHVPTXCATVXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H98N4S2Si2/c1-13-25-51(26-14-2)75(52(27-15-3)28-16-4,53(29-17-5)30-18-6)43-39-57-65-68(72-62-48-64-49(37-41-74-64)45-59(62)69-65)58(66-67(57)71-61-47-63-50(38-42-73-63)46-60(61)70-66)40-44-76(54(31-19-7)32-20-8,55(33-21-9)34-22-10)56(35-23-11)36-24-12/h37-38,41-42,45-48,51-56H,13-36H2,1-12H3.
What are the key properties of tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane?
tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane has a molecular weight of 1091.87 g/mol, XLogP of 22.81, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane is sourced from PubChem (CID 59467648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).