16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C58H36N4 — CID 138654506

About 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 138654506) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 138654506
• Molecular Formula: C58H36N4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.29
• IUPAC Name: 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n(-c7ccc8ccccc8c7)c6cc54)cc4ccccc34)n2)cc1
• InChI: InChI=1S/C58H36N4/c1-3-17-39(18-4-1)51-35-52(40-19-5-2-6-20-40)60-58(59-51)49-33-44(32-42-22-10-11-23-45(42)49)62-53-26-14-13-25-47(53)48-34-50-56(36-55(48)62)61(43-29-27-37-15-7-8-21-41(37)31-43)54-30-28-38-16-9-12-24-46(38)57(50)54/h1-36H
• InChIKey: YLFUEEXIMJIORK-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 138654506) is 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n(-c7ccc8ccccc8c7)c6cc54)cc4ccccc34)n2)cc1.

What is the InChIKey of 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is YLFUEEXIMJIORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-3-17-39(18-4-1)51-35-52(40-19-5-2-6-20-40)60-58(59-51)49-33-44(32-42-22-10-11-23-45(42)49)62-53-26-14-13-25-47(53)48-34-50-56(36-55(48)62)61(43-29-27-37-15-7-8-21-41(37)31-43)54-30-28-38-16-9-12-24-46(38)57(50)54/h1-36H.

What are the key properties of 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 788.95 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 138654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).