2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine

C53H46N4 — CID 90297471

About 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine

2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine (PubChem CID 90297471) has the molecular formula C53H46N4 and a molecular weight of 738.98 g/mol. Its IUPAC name is 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine.

Molecular Properties

• Compound Name: 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine
• PubChem CID: 90297471
• Molecular Formula: C53H46N4
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.37
• IUPAC Name: 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine
• SMILES: Cc1cc(C)nc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2cc3c(cc2C4(C)C)-c2c(cc(-c4nc(C)cc(C)n4)c4ccccc24)C3(C)C)n1
• InChI: InChI=1S/C53H46N4/c1-27-19-28(2)55-49(54-27)37-23-45-47(33-17-13-11-15-31(33)37)39-25-41-35(21-43(39)52(45,7)8)36-22-44-40(26-42(36)51(41,5)6)48-34-18-14-12-16-32(34)38(24-46(48)53(44,9)10)50-56-29(3)20-30(4)57-50/h11-26H,1-10H3
• InChIKey: GAQDZADGFOVNCU-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine?

The IUPAC name of 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine (CID 90297471) is 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine.

What is the SMILES notation for 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine?

The canonical SMILES for 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2cc3c(cc2C4(C)C)-c2c(cc(-c4nc(C)cc(C)n4)c4ccccc24)C3(C)C)n1.

What is the InChIKey of 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine?

The InChIKey is GAQDZADGFOVNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4/c1-27-19-28(2)55-49(54-27)37-23-45-47(33-17-13-11-15-31(33)37)39-25-41-35(21-43(39)52(45,7)8)36-22-44-40(26-42(36)51(41,5)6)48-34-18-14-12-16-32(34)38(24-46(48)53(44,9)10)50-56-29(3)20-30(4)57-50/h11-26H,1-10H3.

What are the key properties of 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine?

2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine has a molecular weight of 738.98 g/mol, XLogP of 13.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[30-(4,6-dimethylpyrimidin-2-yl)-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]-4,6-dimethylpyrimidine is sourced from PubChem (CID 90297471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).