18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile

C62H43N3O — CID 171410690

About 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile

18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile (PubChem CID 171410690) has the molecular formula C62H43N3O and a molecular weight of 846.05 g/mol. Its IUPAC name is 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile.

Molecular Properties

• Compound Name: 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile
• PubChem CID: 171410690
• Molecular Formula: C62H43N3O
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.34
• IUPAC Name: 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(c3c1C(c1ccccc1)(c1ccccc1)c1ccccc1-3)c1cc3c4cc5c(cc4oc3c3c4c6c(c(C#N)cc4n2c13)C(C)(C)c1ccccc1-6)C1(C)CCC5(C)CC1
• InChI: InChI=1S/C62H43N3O/c1-59(2)42-22-14-12-20-37(42)52-53-47(28-34(33-63)55(52)59)65-48-32-46(64-5)56-51(38-21-13-15-23-43(38)62(56,35-16-8-6-9-17-35)36-18-10-7-11-19-36)50(48)41-29-40-39-30-44-45(61(4)26-24-60(44,3)25-27-61)31-49(39)66-58(40)54(53)57(41)65/h6-23,28-32H,24-27H2,1-4H3
• InChIKey: ZNBJDMRPALTFOJ-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 45.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	15.93
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 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile?

The IUPAC name of 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile (CID 171410690) is 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile.

What is the SMILES notation for 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile?

The canonical SMILES for 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile is [C-]#[N+]c1cc2c(c3c1C(c1ccccc1)(c1ccccc1)c1ccccc1-3)c1cc3c4cc5c(cc4oc3c3c4c6c(c(C#N)cc4n2c13)C(C)(C)c1ccccc1-6)C1(C)CCC5(C)CC1.

What is the InChIKey of 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile?

The InChIKey is ZNBJDMRPALTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3O/c1-59(2)42-22-14-12-20-37(42)52-53-47(28-34(33-63)55(52)59)65-48-32-46(64-5)56-51(38-21-13-15-23-43(38)62(56,35-16-8-6-9-17-35)36-18-10-7-11-19-36)50(48)41-29-40-39-30-44-45(61(4)26-24-60(44,3)25-27-61)31-49(39)66-58(40)54(53)57(41)65/h6-23,28-32H,24-27H2,1-4H3.

What are the key properties of 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile?

18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile has a molecular weight of 846.05 g/mol, XLogP of 15.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile is sourced from PubChem (CID 171410690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).