18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C55H38N4 — CID 118635840

About 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635840) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 118635840
• Molecular Formula: C55H38N4
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.31
• IUPAC Name: 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C55H38N4/c1-55(2)43-27-15-12-24-40(43)48-49-41-25-13-16-28-46(41)58(38-22-10-5-11-23-38)52(49)50-42-26-14-17-29-47(42)59(53(50)51(48)55)39-32-30-36(31-33-39)45-34-44(35-18-6-3-7-19-35)56-54(57-45)37-20-8-4-9-21-37/h3-34H,1-2H3
• InChIKey: VUNIKWFPWUTLSZ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635840) is 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.

What is the InChIKey of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is VUNIKWFPWUTLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-55(2)43-27-15-12-24-40(43)48-49-41-25-13-16-28-46(41)58(38-22-10-5-11-23-38)52(49)50-42-26-14-17-29-47(42)59(53(50)51(48)55)39-32-30-36(31-33-39)45-34-44(35-18-6-3-7-19-35)56-54(57-45)37-20-8-4-9-21-37/h3-34H,1-2H3.

What are the key properties of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 754.94 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).