46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile

C67H41N3 — CID 164528745

About 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile

46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile (PubChem CID 164528745) has the molecular formula C67H41N3 and a molecular weight of 888.09 g/mol. Its IUPAC name is 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile.

Molecular Properties

• Compound Name: 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile
• PubChem CID: 164528745
• Molecular Formula: C67H41N3
• Molecular Weight: 888.09 g/mol
• Exact Mass: 887.33
• IUPAC Name: 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c4cc5c(cc4ccc3c3c4c6c(c(C#N)cc4n2c13)C1c2ccccc2C2c3ccccc3C621)C1CC2CC3CC5CC23C1
• InChI: InChI=1S/C67H41N3/c68-29-34-22-52-58(61-54(34)56-38-9-1-3-11-40(38)57(61)41-12-4-2-10-39(41)56)50-26-49-42(18-17-31-21-46-32-19-36-24-37-20-33(28-66(36,37)27-32)48(46)25-47(31)49)59-60-53(70(52)65(50)59)23-35(30-69)55-63-44-14-6-5-13-43(44)62-45-15-7-8-16-51(45)67(62,63)64(55)60/h1-18,21-23,25-26,32-33,36-37,56-57,62-63H,19-20,24,27-28H2
• InChIKey: ZIOHIRLEOGBCJI-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 51.99 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.09
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile?

The IUPAC name of 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile (CID 164528745) is 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile.

What is the SMILES notation for 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile?

The canonical SMILES for 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c4cc5c(cc4ccc3c3c4c6c(c(C#N)cc4n2c13)C1c2ccccc2C2c3ccccc3C621)C1CC2CC3CC5CC23C1.

What is the InChIKey of 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile?

The InChIKey is ZIOHIRLEOGBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N3/c68-29-34-22-52-58(61-54(34)56-38-9-1-3-11-40(38)57(61)41-12-4-2-10-39(41)56)50-26-49-42(18-17-31-21-46-32-19-36-24-37-20-33(28-66(36,37)27-32)48(46)25-47(31)49)59-60-53(70(52)65(50)59)23-35(30-69)55-63-44-14-6-5-13-43(44)62-45-15-7-8-16-51(45)67(62,63)64(55)60/h1-18,21-23,25-26,32-33,36-37,56-57,62-63H,19-20,24,27-28H2.

What are the key properties of 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile?

46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile has a molecular weight of 888.09 g/mol, XLogP of 15.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile is sourced from PubChem (CID 164528745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).