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

C48H52N4Si2 — CID 177472883

IUPAC15,26-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
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc4cc(C#N)c(C#N)cc4cc3nc12)(C(C)C)C(C)C
InChIInChI=1S/C48H52N4Si2/c1-29(2)53(30(3)4,31(5)6)19-17-41-43-23-35-15-13-14-16-36(35)24-44(43)42(18-20-54(32(7)8,33(9)10)34(11)12)48-47(41)51-45-25-37-21-39(27-49)40(28-50)22-38(37)26-46(45)52-48/h13-16,21-26,29-34H,1-12H3
InChIKeyBODURPMXZCLIKO-UHFFFAOYSA-N
MW741.14 g/mol
LogP13.12
Rot. Bonds6

About 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

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 (PubChem CID 177472883) has the molecular formula C48H52N4Si2 and a molecular weight of 741.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,26-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
PubChem CID177472883
Molecular FormulaC48H52N4Si2
Molecular Weight741.14 g/mol
Exact Mass740.37
IUPAC Name15,26-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
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc4cc(C#N)c(C#N)cc4cc3nc12)(C(C)C)C(C)C
InChIInChI=1S/C48H52N4Si2/c1-29(2)53(30(3)4,31(5)6)19-17-41-43-23-35-15-13-14-16-36(35)24-44(43)42(18-20-54(32(7)8,33(9)10)34(11)12)48-47(41)51-45-25-37-21-39(27-49)40(28-50)22-38(37)26-46(45)52-48/h13-16,21-26,29-34H,1-12H3
InChIKeyBODURPMXZCLIKO-UHFFFAOYSA-N
XLogP13.12
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.14
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 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 with MolForge

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Related Compounds

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CID 102307090
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CID 157064704
8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile
CID 158905195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 177472883) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc4cc(C#N)c(C#N)cc4cc3nc12)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is BODURPMXZCLIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4Si2/c1-29(2)53(30(3)4,31(5)6)19-17-41-43-23-35-15-13-14-16-36(35)24-44(43)42(18-20-54(32(7)8,33(9)10)34(11)12)48-47(41)51-45-25-37-21-39(27-49)40(28-50)22-38(37)26-46(45)52-48/h13-16,21-26,29-34H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 741.14 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177472883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).