16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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

C66H46N4 — CID 155238353

About 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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 155238353) has the molecular formula C66H46N4 and a molecular weight of 895.12 g/mol. Its IUPAC name is 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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: 155238353
• Molecular Formula: C66H46N4
• Molecular Weight: 895.12 g/mol
• Exact Mass: 894.37
• IUPAC Name: 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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: CCC1C(c2cc(-n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccc7ccccc7c6)c5cc43)c3ccccc3c2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1ccccc1
• InChI: InChI=1S/C66H46N4/c1-2-52-64(46-21-7-4-8-22-46)67-66(47-31-29-44(30-32-47)42-17-5-3-6-18-42)68-65(52)50-37-49-24-12-13-25-53(49)60(39-50)70-58-28-16-15-27-55(58)56-40-57-62(41-61(56)70)69(51-35-33-43-19-9-10-23-48(43)38-51)59-36-34-45-20-11-14-26-54(45)63(57)59/h3-41,52,64H,2H2,1H3
• InChIKey: STCHQGXXDXHLOC-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 34.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.12
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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 155238353) is 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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 CCC1C(c2cc(-n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccc7ccccc7c6)c5cc43)c3ccccc3c2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1ccccc1.

What is the InChIKey of 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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 STCHQGXXDXHLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4/c1-2-52-64(46-21-7-4-8-22-46)67-66(47-31-29-44(30-32-47)42-17-5-3-6-18-42)68-65(52)50-37-49-24-12-13-25-53(49)60(39-50)70-58-28-16-15-27-55(58)56-40-57-62(41-61(56)70)69(51-35-33-43-19-9-10-23-48(43)38-51)59-36-34-45-20-11-14-26-54(45)63(57)59/h3-41,52,64H,2H2,1H3.

What are the key properties of 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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 895.12 g/mol, XLogP of 17.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-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 155238353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).