21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]

C60H38N4 — CID 164737361

About 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]

21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine] (PubChem CID 164737361) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine].

Molecular Properties

• Compound Name: 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]
• PubChem CID: 164737361
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5N(c5ccccc5)c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C60H38N4/c1-4-19-39(20-5-1)54-38-55(63-59(62-54)40-21-6-2-7-22-40)41-23-18-24-42(35-41)58-48-36-47-44-27-10-12-29-49(44)60(52(47)37-46(48)45-28-11-15-32-53(45)61-58)50-30-13-16-33-56(50)64(43-25-8-3-9-26-43)57-34-17-14-31-51(57)60/h1-38H
• InChIKey: RWHWLXZKNLBRGO-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	14.99
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 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]?

The IUPAC name of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine] (CID 164737361) is 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine].

What is the SMILES notation for 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]?

The canonical SMILES for 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine] is c1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5N(c5ccccc5)c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]?

The InChIKey is RWHWLXZKNLBRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-4-19-39(20-5-1)54-38-55(63-59(62-54)40-21-6-2-7-22-40)41-23-18-24-42(35-41)58-48-36-47-44-27-10-12-29-49(44)60(52(47)37-46(48)45-28-11-15-32-53(45)61-58)50-30-13-16-33-56(50)64(43-25-8-3-9-26-43)57-34-17-14-31-51(57)60/h1-38H.

What are the key properties of 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]?

21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine] has a molecular weight of 814.99 g/mol, XLogP of 14.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine] is sourced from PubChem (CID 164737361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).