26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile

C62H54N4 — CID 176770803

About 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile

26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile (PubChem CID 176770803) has the molecular formula C62H54N4 and a molecular weight of 855.14 g/mol. Its IUPAC name is 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile.

Molecular Properties

• Compound Name: 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile
• PubChem CID: 176770803
• Molecular Formula: C62H54N4
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.43
• IUPAC Name: 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(c3c1CCC3)c1cc(-c3c(CC)cc(CC)cc3CC)cc3c4cc5c(cc4n2c31)c1cc(-c2c(CC)cc(CC)cc2CC)cc2c3c4c(c(C#N)cc3n5c12)CCC4
• InChI: InChI=1S/C62H54N4/c1-8-33-20-35(10-3)57(36(11-4)21-33)39-24-48-46-30-54-47(29-53(46)65-55-28-41(32-63)42-16-14-18-44(42)59(55)50(26-39)61(48)65)49-25-40(58-37(12-5)22-34(9-2)23-38(58)13-6)27-51-60-45-19-15-17-43(45)52(64-7)31-56(60)66(54)62(49)51/h20-31H,8-19H2,1-6H3
• InChIKey: ZSALONIITVLFER-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 36.97 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile?

The IUPAC name of 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile (CID 176770803) is 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile.

What is the SMILES notation for 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile?

The canonical SMILES for 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile is [C-]#[N+]c1cc2c(c3c1CCC3)c1cc(-c3c(CC)cc(CC)cc3CC)cc3c4cc5c(cc4n2c31)c1cc(-c2c(CC)cc(CC)cc2CC)cc2c3c4c(c(C#N)cc3n5c12)CCC4.

What is the InChIKey of 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile?

The InChIKey is ZSALONIITVLFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N4/c1-8-33-20-35(10-3)57(36(11-4)21-33)39-24-48-46-30-54-47(29-53(46)65-55-28-41(32-63)42-16-14-18-44(42)59(55)50(26-39)61(48)65)49-25-40(58-37(12-5)22-34(9-2)23-38(58)13-6)27-51-60-45-19-15-17-43(45)52(64-7)31-56(60)66(54)62(49)51/h20-31H,8-19H2,1-6H3.

What are the key properties of 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile?

26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile has a molecular weight of 855.14 g/mol, XLogP of 16.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-isocyano-17,35-bis(2,4,6-triethylphenyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(37),2,4(20),6(14),7,9(13),15,17,19(38),21,24(32),25,27(31),33,35-pentadecaene-8-carbonitrile is sourced from PubChem (CID 176770803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).