4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile

C74H54N2 — CID 156667131

About 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile

4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile (PubChem CID 156667131) has the molecular formula C74H54N2 and a molecular weight of 971.26 g/mol. Its IUPAC name is 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
• PubChem CID: 156667131
• Molecular Formula: C74H54N2
• Molecular Weight: 971.26 g/mol
• Exact Mass: 970.43
• IUPAC Name: 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
• SMILES: [C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cc(C)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3C)c3cccc-5c23)c(C)c1
• InChI: InChI=1S/C74H54N2/c1-37-22-39(3)71(40(4)23-37)67-35-64-62-31-58-52-17-13-15-50-54(70-45(9)28-48(76-11)29-46(70)10)19-21-56(74(50)52)60(58)33-66(62)68(72-41(5)24-38(2)25-42(72)6)34-63(64)61-30-57-51-16-12-14-49-53(69-43(7)26-47(36-75)27-44(69)8)18-20-55(73(49)51)59(57)32-65(61)67/h12-35H,1-10H3
• InChIKey: ZVQROFGXQOWHTI-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.26
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile (CID 156667131) is 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile is [C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cc(C)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3C)c3cccc-5c23)c(C)c1.

What is the InChIKey of 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile?

The InChIKey is ZVQROFGXQOWHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N2/c1-37-22-39(3)71(40(4)23-37)67-35-64-62-31-58-52-17-13-15-50-54(70-45(9)28-48(76-11)29-46(70)10)19-21-56(74(50)52)60(58)33-66(62)68(72-41(5)24-38(2)25-42(72)6)34-63(64)61-30-57-51-16-12-14-49-53(69-43(7)26-47(36-75)27-44(69)8)18-20-55(73(49)51)59(57)32-65(61)67/h12-35H,1-10H3.

What are the key properties of 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile?

4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile has a molecular weight of 971.26 g/mol, XLogP of 20.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-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(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 156667131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).