3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

C48H32N4 — CID 118362635

About 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (PubChem CID 118362635) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
• PubChem CID: 118362635
• Molecular Formula: C48H32N4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.26
• IUPAC Name: 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
• SMILES: C1=Cc2c(ccc3c4ccccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c23)N(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C48H32N4/c1-4-15-33(16-5-1)42-32-43(50-48(49-42)35-18-6-2-7-19-35)36-20-14-23-38(31-36)52-45-26-13-11-24-39(45)40-29-30-46-41(47(40)52)28-27-34-17-10-12-25-44(34)51(46)37-21-8-3-9-22-37/h1-32H
• InChIKey: JUYVADQPVZOATG-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (CID 118362635) is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is C1=Cc2c(ccc3c4ccccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c23)N(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The InChIKey is JUYVADQPVZOATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-4-15-33(16-5-1)42-32-43(50-48(49-42)35-18-6-2-7-19-35)36-20-14-23-38(31-36)52-45-26-13-11-24-39(45)40-29-30-46-41(47(40)52)28-27-34-17-10-12-25-44(34)51(46)37-21-8-3-9-22-37/h1-32H.

What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene has a molecular weight of 664.81 g/mol, XLogP of 12.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 118362635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).