27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile

C55H45N3 — CID 171410881

About 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile

27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile (PubChem CID 171410881) has the molecular formula C55H45N3 and a molecular weight of 747.99 g/mol. Its IUPAC name is 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile.

Molecular Properties

• Compound Name: 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile
• PubChem CID: 171410881
• Molecular Formula: C55H45N3
• Molecular Weight: 747.99 g/mol
• Exact Mass: 747.36
• IUPAC Name: 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile
• SMILES: [C-]#[N+]c1c2c(c3c4cc(-c5ccccc5)cc5c6c7c(c(C#N)c8c6n(c3c1C1c3ccccc3C13c1ccccc1C83)c54)C(C)(C)CC7(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C55H45N3/c1-51(2)26-52(3,4)44-37-32-23-29(28-17-11-10-12-18-28)24-33-38-45-46(54(7,8)27-53(45,5)6)47(57-9)40-42-31-20-14-16-22-36(31)55(42)35-21-15-13-19-30(35)41(55)39(34(25-56)43(44)51)49(37)58(48(32)33)50(38)40/h10-24,41-42H,26-27H2,1-8H3
• InChIKey: PTGZUVDXEDNRSU-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 32.56 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.99
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile?

The IUPAC name of 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile (CID 171410881) is 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile.

What is the SMILES notation for 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile?

The canonical SMILES for 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile is [C-]#[N+]c1c2c(c3c4cc(-c5ccccc5)cc5c6c7c(c(C#N)c8c6n(c3c1C1c3ccccc3C13c1ccccc1C83)c54)C(C)(C)CC7(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile?

The InChIKey is PTGZUVDXEDNRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N3/c1-51(2)26-52(3,4)44-37-32-23-29(28-17-11-10-12-18-28)24-33-38-45-46(54(7,8)27-53(45,5)6)47(57-9)40-42-31-20-14-16-22-36(31)55(42)35-21-15-13-19-30(35)41(55)39(34(25-56)43(44)51)49(37)58(48(32)33)50(38)40/h10-24,41-42H,26-27H2,1-8H3.

What are the key properties of 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile?

27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile has a molecular weight of 747.99 g/mol, XLogP of 13.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile is sourced from PubChem (CID 171410881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).