5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile

C62H28N4 — CID 166986104

About 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile

5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile (PubChem CID 166986104) has the molecular formula C62H28N4 and a molecular weight of 828.93 g/mol. Its IUPAC name is 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 166986104
• Molecular Formula: C62H28N4
• Molecular Weight: 828.93 g/mol
• Exact Mass: 828.23
• IUPAC Name: 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2c3c(cc4c2ccc2c5cc6c(c(-c7cc(C#N)cc(C#N)c7)c5ccc42)-c2cc4ccccc4c4cccc-6c24)-c2cc4ccccc4c4cccc-3c24)c1
• InChI: InChI=1S/C62H28N4/c63-29-33-19-34(30-64)22-39(21-33)57-48-17-15-43-44(52(48)28-55-53-25-37-7-1-3-9-41(37)46-12-6-14-50(60(46)53)61(55)57)16-18-49-51(43)27-54-47-13-5-11-45-42-10-4-2-8-38(42)26-56(59(45)47)62(54)58(49)40-23-35(31-65)20-36(24-40)32-66/h1-28H
• InChIKey: AKVGUPMIADYICB-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 95.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.93
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile (CID 166986104) is 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2c3c(cc4c2ccc2c5cc6c(c(-c7cc(C#N)cc(C#N)c7)c5ccc42)-c2cc4ccccc4c4cccc-6c24)-c2cc4ccccc4c4cccc-3c24)c1.

What is the InChIKey of 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile?

The InChIKey is AKVGUPMIADYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H28N4/c63-29-33-19-34(30-64)22-39(21-33)57-48-17-15-43-44(52(48)28-55-53-25-37-7-1-3-9-41(37)46-12-6-14-50(60(46)53)61(55)57)16-18-49-51(43)27-54-47-13-5-11-45-42-10-4-2-8-38(42)26-56(59(45)47)62(54)58(49)40-23-35(31-65)20-36(24-40)32-66/h1-28H.

What are the key properties of 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile?

5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile has a molecular weight of 828.93 g/mol, XLogP of 15.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166986104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).