21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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

C49H34N4 — CID 118635765

About 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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

21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 118635765) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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: 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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: 118635765
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c2c2ccccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C49H34N4/c1-49(2)37-27-15-12-24-34(37)42-43-35-25-13-17-29-40(35)53(41-30-38(31-18-6-3-7-19-31)50-48(51-41)32-20-8-4-9-21-32)46(43)47-44(45(42)49)36-26-14-16-28-39(36)52(47)33-22-10-5-11-23-33/h3-30H,1-2H3
• InChIKey: KGUIXFRGZLXHNF-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 118635765) is 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c2c2ccccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 KGUIXFRGZLXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-49(2)37-27-15-12-24-34(37)42-43-35-25-13-17-29-40(35)53(41-30-38(31-18-6-3-7-19-31)50-48(51-41)32-20-8-4-9-21-32)46(43)47-44(45(42)49)36-26-14-16-28-39(36)52(47)33-22-10-5-11-23-33/h3-30H,1-2H3.

What are the key properties of 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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?

21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 678.84 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 118635765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).