9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene

C57H36N4 — CID 166584420

About 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene (PubChem CID 166584420) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
• PubChem CID: 166584420
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5nc(-c6ccccc6)c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-5-17-38(18-6-1)48-36-49(39-19-7-2-8-20-39)60-57(59-48)41-31-29-37(30-32-41)47-35-50-53(44-26-14-13-25-43(44)47)55-46(56(58-50)40-21-9-3-10-22-40)33-34-52-54(55)45-27-15-16-28-51(45)61(52)42-23-11-4-12-24-42/h1-36H
• InChIKey: RTXPLHQFKHHJJK-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene (CID 166584420) is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5nc(-c6ccccc6)c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

The InChIKey is RTXPLHQFKHHJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-5-17-38(18-6-1)48-36-49(39-19-7-2-8-20-39)60-57(59-48)41-31-29-37(30-32-41)47-35-50-53(44-26-14-13-25-43(44)47)55-46(56(58-50)40-21-9-3-10-22-40)33-34-52-54(55)45-27-15-16-28-51(45)61(52)42-23-11-4-12-24-42/h1-36H.

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene is sourced from PubChem (CID 166584420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).