21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene

C58H40N4 — CID 118667431

About 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene

21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene (PubChem CID 118667431) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene
• PubChem CID: 118667431
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene
• SMILES: C=CC1=C(C=C)C2C(=c3c(n(-c4ccccc4)c4ccccc34)=C3C=CC=CC32)c2c1n(-c1cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21
• InChI: InChI=1S/C58H40N4/c1-3-42-43(4-2)56-53(55-52(42)44-29-14-15-30-45(44)57-54(55)46-31-16-18-33-50(46)61(57)40-26-12-7-13-27-40)47-32-17-19-34-51(47)62(56)41-28-20-25-39(35-41)49-36-48(37-21-8-5-9-22-37)59-58(60-49)38-23-10-6-11-24-38/h3-36,44,52H,1-2H2
• InChIKey: IAXPQMZUUYKGQY-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene?

The IUPAC name of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene (CID 118667431) is 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene.

What is the SMILES notation for 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene?

The canonical SMILES for 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene is C=CC1=C(C=C)C2C(=c3c(n(-c4ccccc4)c4ccccc34)=C3C=CC=CC32)c2c1n(-c1cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21.

What is the InChIKey of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene?

The InChIKey is IAXPQMZUUYKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-3-42-43(4-2)56-53(55-52(42)44-29-14-15-30-45(44)57-54(55)46-31-16-18-33-50(46)61(57)40-26-12-7-13-27-40)47-32-17-19-34-51(47)62(56)41-28-20-25-39(35-41)49-36-48(37-21-8-5-9-22-37)59-58(60-49)38-23-10-6-11-24-38/h3-36,44,52H,1-2H2.

What are the key properties of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene?

21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene has a molecular weight of 792.99 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,19-bis(ethenyl)-9-phenyl-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1,3,5,7,10,12,14,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 118667431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).