9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C38H24N4 — CID 118672662

About 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 118672662) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• PubChem CID: 118672662
• Molecular Formula: C38H24N4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.20
• IUPAC Name: 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6[nH]c5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C38H24N4/c1-3-13-24(14-4-1)31-23-32(25-15-5-2-6-16-25)41-38(40-31)42-33-22-12-10-20-29(33)35-34-28-19-9-11-21-30(28)39-36(34)26-17-7-8-18-27(26)37(35)42/h1-23,39H
• InChIKey: BOUAKQJSRCAKBW-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 118672662) is 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6[nH]c5c5ccccc5c43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The InChIKey is BOUAKQJSRCAKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4/c1-3-13-24(14-4-1)31-23-32(25-15-5-2-6-16-25)41-38(40-31)42-33-22-12-10-20-29(33)35-34-28-19-9-11-21-30(28)39-36(34)26-17-7-8-18-27(26)37(35)42/h1-23,39H.

What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 536.64 g/mol, XLogP of 9.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 118672662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).