9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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

C44H28N4 — CID 118672692

About 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 118672692) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-(4,6-diphenylpyrimidin-2-yl)phenyl]-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: 118672692
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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(-c3ccc(-n4c5ccccc5c5c6c7ccccc7[nH]c6c6ccccc6c54)cc3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-3-13-28(14-4-1)37-27-38(29-15-5-2-6-16-29)47-44(46-37)30-23-25-31(26-24-30)48-39-22-12-10-20-35(39)41-40-34-19-9-11-21-36(34)45-42(40)32-17-7-8-18-33(32)43(41)48/h1-27,45H
• InChIKey: MALNZZOWMXDULL-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 118672692) is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-(4,6-diphenylpyrimidin-2-yl)phenyl]-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(-c3ccc(-n4c5ccccc5c5c6c7ccccc7[nH]c6c6ccccc6c54)cc3)n2)cc1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 MALNZZOWMXDULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-3-13-28(14-4-1)37-27-38(29-15-5-2-6-16-29)47-44(46-37)30-23-25-31(26-24-30)48-39-22-12-10-20-35(39)41-40-34-19-9-11-21-36(34)45-42(40)32-17-7-8-18-33(32)43(41)48/h1-27,45H.

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 612.74 g/mol, XLogP of 11.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 118672692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).