4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile

C57H44N2 — CID 140736040

About 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile

4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile (PubChem CID 140736040) has the molecular formula C57H44N2 and a molecular weight of 756.99 g/mol. Its IUPAC name is 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile
• PubChem CID: 140736040
• Molecular Formula: C57H44N2
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.35
• IUPAC Name: 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2cc3c(cc2C4(C)C)-c2c(cc(-c4ccc(C#N)cc4C)c4ccccc24)C3(C)C)c(C)c1
• InChI: InChI=1S/C57H44N2/c1-31-22-33(30-58)18-20-35(31)41-24-51-53(39-16-12-10-14-37(39)41)45-28-47-43(26-49(45)56(51,5)6)44-27-50-46(29-48(44)55(47,3)4)54-40-17-13-11-15-38(40)42(25-52(54)57(50,7)8)36-21-19-34(59-9)23-32(36)2/h10-29H,1-8H3
• InChIKey: LFXGFNQNNOTRGZ-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile?

The IUPAC name of 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile (CID 140736040) is 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile?

The canonical SMILES for 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile is [C-]#[N+]c1ccc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2cc3c(cc2C4(C)C)-c2c(cc(-c4ccc(C#N)cc4C)c4ccccc24)C3(C)C)c(C)c1.

What is the InChIKey of 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile?

The InChIKey is LFXGFNQNNOTRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N2/c1-31-22-33(30-58)18-20-35(31)41-24-51-53(39-16-12-10-14-37(39)41)45-28-47-43(26-49(45)56(51,5)6)44-27-50-46(29-48(44)55(47,3)4)54-40-17-13-11-15-38(40)42(25-52(54)57(50,7)8)36-21-19-34(59-9)23-32(36)2/h10-29H,1-8H3.

What are the key properties of 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile?

4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile has a molecular weight of 756.99 g/mol, XLogP of 15.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile is sourced from PubChem (CID 140736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).