4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile

C56H34N2 — CID 164933433

About 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile

4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile (PubChem CID 164933433) has the molecular formula C56H34N2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile
• PubChem CID: 164933433
• Molecular Formula: C56H34N2
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.27
• IUPAC Name: 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile
• SMILES: Cc1cc2c3c(cc(C)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C#N)cc1)cc1c2cc4c(cc2c(-c2ccc(C#N)cc2)cc31)-c1cc(C)cc2cc(C)cc-4c12
• InChI: InChI=1S/C56H34N2/c1-29-13-37-15-31(3)19-53-49-25-45-41(23-47(49)51(17-29)55(37)53)39(35-9-5-33(27-57)6-10-35)21-44-43(45)22-40(36-11-7-34(28-58)8-12-36)42-24-48-50(26-46(42)44)54-20-32(4)16-38-14-30(2)18-52(48)56(38)54/h5-26H,1-4H3
• InChIKey: JXMMSGQQELRYLF-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

The IUPAC name of 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile (CID 164933433) is 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile.

What is the SMILES notation for 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

The canonical SMILES for 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile is Cc1cc2c3c(cc(C)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C#N)cc1)cc1c2cc4c(cc2c(-c2ccc(C#N)cc2)cc31)-c1cc(C)cc2cc(C)cc-4c12.

What is the InChIKey of 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

The InChIKey is JXMMSGQQELRYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2/c1-29-13-37-15-31(3)19-53-49-25-45-41(23-47(49)51(17-29)55(37)53)39(35-9-5-33(27-57)6-10-35)21-44-43(45)22-40(36-11-7-34(28-58)8-12-36)42-24-48-50(26-46(42)44)54-20-32(4)16-38-14-30(2)18-52(48)56(38)54/h5-26H,1-4H3.

What are the key properties of 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile has a molecular weight of 734.90 g/mol, XLogP of 15.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile is sourced from PubChem (CID 164933433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).